From c4e0d7658ccd1b18056672575888e174a6254ed9 Mon Sep 17 00:00:00 2001 From: Dominique Date: Mon, 22 Jan 2024 13:10:00 +0100 Subject: [PATCH] Dom update chemicals (#140) * fixed #136 * fixed #138 --- .gitignore | 3 +- ptmd/boot/file_parsers/parse_chemicals.py | 14 +- ptmd/const/directories.py | 2 +- ptmd/lib/isa/core.py | 6 +- ptmd/resources/data/chemicals.xlsx | Bin 647697 -> 0 bytes ptmd/resources/data/partners.json | 3 +- .../data/ptx_chem_database_chemicals.csv | 133 ++++++++++++++++++ .../downloads/UOB_Daphnia_magna_BB.xlsx | Bin 70374 -> 0 bytes .../test_file_parsers/test_parse_chemicals.py | 1 + 9 files changed, 148 insertions(+), 14 deletions(-) delete mode 100644 ptmd/resources/data/chemicals.xlsx create mode 100644 ptmd/resources/data/ptx_chem_database_chemicals.csv delete mode 100644 ptmd/resources/downloads/UOB_Daphnia_magna_BB.xlsx diff --git a/.gitignore b/.gitignore index 9bf6509..778b1a5 100644 --- a/.gitignore +++ b/.gitignore @@ -19,4 +19,5 @@ credentials.json .env .env.prod envv/* -ptmd.db \ No newline at end of file +ptmd.db +scripts/ \ No newline at end of file diff --git a/ptmd/boot/file_parsers/parse_chemicals.py b/ptmd/boot/file_parsers/parse_chemicals.py index 1638248..bbb5ea0 100644 --- a/ptmd/boot/file_parsers/parse_chemicals.py +++ b/ptmd/boot/file_parsers/parse_chemicals.py @@ -2,7 +2,7 @@ """ from __future__ import annotations -from pandas import read_excel, DataFrame +from pandas import read_csv, DataFrame from ptmd.const import CHEMICALS_FILEPATH, BASE_IDENTIFIER @@ -13,14 +13,12 @@ def parse_chemicals() -> list[dict]: :return: A list of chemicals. """ chemicals: list[dict] = [] - chemicals_dataframe: DataFrame = read_excel(CHEMICALS_FILEPATH, - engine='openpyxl', - sheet_name="SUMMARY table of CHEMICALS") + chemicals_dataframe: DataFrame = read_csv(CHEMICALS_FILEPATH, sep=",", encoding='utf-8') for compound in chemicals_dataframe.itertuples(): chemicals.append({ - 'common_name': compound.Compound.replace('"', ''), - 'ptx_code': int(compound._2.replace('"', '').replace(BASE_IDENTIFIER, '')), - 'formula': compound.Formula.replace('"', ''), - 'cas': compound._5.replace('"', '').split('\n')[0] + 'common_name': compound.compound_name_user.replace('\xa0', ''), + 'ptx_code': int(compound.ptx_code.replace(BASE_IDENTIFIER, '')), + 'formula': compound.formula, + 'cas': compound.cas_neutral }) return chemicals diff --git a/ptmd/const/directories.py b/ptmd/const/directories.py index 3884b16..9928430 100644 --- a/ptmd/const/directories.py +++ b/ptmd/const/directories.py @@ -13,7 +13,7 @@ SCHEMAS_PATH: str = path.join(DATA_PATH, 'schemas') EXPOSURE_INFORMATION_SCHEMA_FILEPATH: str = path.join(SCHEMAS_PATH, 'exposure_information_sheet_schema.json') PARTNERS_LONGNAME_PATH: str = path.join(DATA_PATH, 'data', 'partners.json') -CHEMICALS_FILEPATH: str = path.join(DATA_PATH, 'data', 'chemicals.xlsx') +CHEMICALS_FILEPATH: str = path.join(DATA_PATH, 'data', 'ptx_chem_database_chemicals.csv') ORGANISMS_FILEPATH: str = path.join(DATA_PATH, 'data', 'organisms.json') DOWNLOAD_DIRECTORY_PATH: str = path.join(DATA_PATH, 'downloads') diff --git a/ptmd/lib/isa/core.py b/ptmd/lib/isa/core.py index cafa1ea..ee2d000 100644 --- a/ptmd/lib/isa/core.py +++ b/ptmd/lib/isa/core.py @@ -29,7 +29,7 @@ class Batch2ISA: - """ Class for converting a batch of PTMD data to ISA-Tab format. + """ Class for converting a batch of PTMD data to ISA-json format. :param file: The file to convert. """ @@ -53,7 +53,7 @@ def convert(self) -> list[dict]: :return: A list of dictionaries containing the ISA investigations. """ study: Study = Study( - filename=self.filename, + filename=f's_{self.filename.replace(".xlsx", ".txt")}', sources=[self.blank_source], characteristic_categories=[ORGANISM_OA, SEX_OA, REPLICATE_OA, BOX_OA, POSITION_OA], units=[HOURS_OA] @@ -235,7 +235,7 @@ def create_source(self, sample_identifier: str) -> Source: :param sample_identifier: The identifier of the sample. :return: A source. """ - source_name: str = f"Source of sample {sample_identifier}" + source_name: str = f"{sample_identifier}_source" if 'Drosophila_melanogaster' not in self.organism_name: return Source(name=source_name, characteristics=[ diff --git a/ptmd/resources/data/chemicals.xlsx b/ptmd/resources/data/chemicals.xlsx deleted file mode 100644 index 7f4b3cbd382c350a1629e6dd5964acd9cfe6b873..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 647697 zcmdSB1yr2NvM(My1WRxyNN^1nJh;0gcyM?31cJL02#_$i+u#yHa2?z|xH}9CZ-Bk` z+2{W6Id}c#e z0aA@BU1`-cQ@#f>m)qP1Nq6t?LJpNy{MSJ`}Z&S*Z@djPHvWLe%=o%lyg_ zPfI=oB}j0eY_-S3y!)KfJD~Kt`6{RafFrdcWAhfFPexnXyAEh&{d7KtbEzmi+)563 z{O#sf7rwb*b0E(2GkwO?D}2wO5H^3+l>quC)nY8?tal6wpDY>@4Wzds5Ps?)EalKf z{w9xWMmlI`CZ=yW5M442kS%>K*tYiClEc!cnqnbS>xe9IuSOOn>)Zi{dtcQ44J>?- z7t?nqbUr#;CXcmrrq5f#A4@BJs`lSWVe}C+i4)B8mi;E9+qbr_&Jgu_?)K|CQ!MD? zEM(tHY_e)=SgnBa#+Piso(bod<;*~0(@0+eRP?PAViv3J<+uqpTuL8A>q?B 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zfDY*I#YIf4?MQc)1`S(g1)98p$7mLLW8#8>l1on*di)!WZbqD=s6em>YEE{b2hFE#o3@3<0|NES}lR2Qo#zW4aRO zeGCD*0Zsq;`A7lS(4@f(DN;cg0(29)jD@jyWARqSL%Ink7V?W=WsWx&b>8?JS_aQc z7PRuKo zE1y8!c#6}+-u^PIW4vB7{$K|ZRRJXgt5Kp$^-qHHud@JR1oSMx@z@%TsVz9-JxF>) zv0D7UApU-ol<)=Gn1VhY4{#uw%^)505k;a9?M63+KafgbLBkUKrkghlDsB!sFIcV< zUChFyKtfnhHGH)Q7q3nLhu&0FB$QKPPztp5=O>R>IDy0r!0HB_oMAI5 zXLj1fdI=SHIbpPCPzaJ$g z1rk3ni4JS=1u2k_9O0o^QVQ|?C1?s=GL%BNn}n1?d{+fJIi364","LC50 (Truong et al. 2014, ECHA ZF database",,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"451779.3509",,,,"586.1","90358.4509"," Baseline x1fold","No","Visual + UV Absorbance","Water","no","/","/","/","/","0.995","0.999","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"N-(butoxymethyl)acrylamide (NBMA)","N-(Butoxymethyl)acrylamide","PTX010","Grouping excercise acrylamides","C8H15NO2",,"157.213","1852-16-0","DTXSID9027443","UTSYWKJYFPPRAP-UHFFFAOYSA-N","CCCCOCNC(=O)C=C",,,,"Soluble","0.0765597","12036.18012","COMPTOX",,,"0.921","COMPTOX","2.1E-9","8.59E-8","COMPTOX (Opera)","?",,,"RT",,,,,,,,,,"13.7","-1.48","0.999999498813018","5.01186982471147E-7",,,,,"ACD pKa/GALAS",,,,,,"0.727","mean of ACD consensus and KOWWIN",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","1.06","LSERD, cited in Huchthausen 2023","1.31",,"0.14071","0.140709804103489","14811.532641485519","4475.071720476561","4677.573700431967","9803.925446044208","6413.867738182401","32791.40310428519","14811.532641485519",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"31001.23481",,,,"39.4","6194.1922"," Baseline x1fold","No","Visual + UV Absorbance","Water","no","/","/","/","/","1.026","1.0307","LC-MS/MS",,,,,,,,,,,,,,,, +"N-[(2-methylpropoxy)methyl]acrylamide (NMPMA)","N-(Isobutoxymethyl)acrylamide","PTX011","Grouping excercise acrylamides","C8H15NO2",,"157.213","16669-59-3","DTXSID2044848","KCTMTGOHHMRJHZ-UHFFFAOYSA-N","CC(C)COCNC(=O)C=C",,,,"Soluble","0.139637","21952.75168","COMPTOX",,,"0.916","COMPTOX","8.42E-9","3.44E-7","COMPTOX (Opera)","?",,,"?",,,,,,,,,,"13.7","-1.48","0.999999498813018","5.01186982471147E-7",,,,,"ACD pKa/GALAS",,,,,,"0.698","mean of ACD consensus and KOWWIN",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","1.32","LSERD, cited in Huchthausen 2023","1.31",,"0.11954","0.119539804103489","8188.417919005125","2739.050251286863","2752.294039395097","6036.705647858452","4351.510141366572","22841.25698294128","8188.417919005125",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"50484.82",,,,"64.2","10093.0746"," Baseline x1fold","No","Visual + UV Absorbance","Water","no","/","/","/","/",,,,,,,,,,,,,,,,,,, +"N,N'-diethylacrylamide (NDEA)","N,N-Diethylacrylamide","PTX012","Grouping excercise acrylamides","C7H13NO",,"127.187","2675-94-7","DTXSID10181258","OVHHHVAVHBHXAK-UHFFFAOYSA-N","CCN(CC)C(=O)C=C",,,,"Soluble","0.177419","22565.39035","COMPTOX",,,"0.881","COMPTOX","4.17E-8","1.7E-6","COMPTOX (Opera)","?",,,"2-8 °C",,,,,,,,,,,"-0.4","1",,,,,,"ACD pKa/GALAS",,,,,,"0.804","mean of ACD consensus and KOWWIN",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.3","LSERD, cited in Huchthausen 2023","1.31",,"0.19692","0.19692","83752.9282126883","18793.168168032684","26933.424096405004","40457.589169744286","19934.254564980936","94362.62202767271","83752.9282126883",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"62544.42028",,,,"98.4","12515.2008"," Baseline x1fold","No","Visual + UV Absorbance","Water","no","/","/","/","/","0.86","1.03","LC-MS/MS",,,,,,,,,,,,,,,, +"Methacrylamide","Methacrylamide","PTX013","Grouping excercise acrylamides","C4H7NO",,"85.106","79-39-0","DTXSID8029600","FQPSGWSUVKBHSU-UHFFFAOYSA-N","CC(=C)C(N)=O",,,,"Soluble","0.55847","47529.14782","COMPTOX",,,"0.98","COMPTOX","2.19E-8","8.94E-7","COMPTOX (Opera)","thermally unstable",,,"RT",,,,,,,,,,"15.1","-0.4","0.999999980047377","1.99526226651869E-8",,,,,"ACD pKa/GALAS",,,,,,"-0.1895","mean of ACD consensus and KOWWIN",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.29","LSERD, cited in Huchthausen 2023","1.31",,"-0.528335","-0.528335007798783","85684.05276916071","19151.376754674715","27620.52710254593","41219.24189830974","20233.91866907365","95684.14929182232","85684.05276916071",,,,">64","LC50 (Truong et al. 2014, ECHA ZF database",,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"691861.5307",,,,"1625.9","138373.8454"," Baseline x1fold","No","Visual + UV Absorbance","Water","no","/","/","/","/","0.98","1.042","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"Imidazole","Imidazole","PTX014","Grouping exercise imidazoles","C3H4N2",,"68.079","288-32-4","DTXSID2029616","RAXXELZNTBOGNW-UHFFFAOYSA-N","N1C=CN=C1",,,,"Soluble","3.03389","206544.1973","COMPTOX",,,"1.105","COMPTOX","1.27E-6","5.17E-5","COMPTOX (Opera)","stable",,,"RT",,,,,,,,,,,"7.55","0.414501321328191",,"0.585498678671809",,,,"UFZ; Sirius T3","0.95",,,,,"0.95","Henneberger, in preparation, 2023","-0.36",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.754408138586043","Kow-QSAR (?mw=1)","1.31",,"-1.32","-1.64509186141396","29725.96367835447","7968.660536621987","9108.274904662203","17335.22200052664","10119.138175800546","50157.68507259903","29725.96367835447",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"108396.7135",,,,"193.1","13146.0549"," Baseline x0.61fold","No","Visual + UV Absorbance","Water","yes","Alkaline pH","HCl 1 N","±200 µL for 15 mL solution","HEPES 10 mM","0.9557","1.476","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"4-methyl imidazole","4-Methylimidazole","PTX015","Grouping exercise imidazoles","C4H6N2",,"82.106","822-36-6","DTXSID9025617","XLSZMDLNRCVEIJ-UHFFFAOYSA-N","CC1=CNC=N1",,,,"Soluble","0.749894","61570.79676","COMPTOX",,,"1.063","COMPTOX","6.41E-7","2.62E-5","COMPTOX (Opera)","moisture sensitive",,,"RT",,,,,,,,,,,"8.12","0.160049305365247",,"0.839950694634753",,,,"UFZ; Sirius T3","0.91",,,,,"0.91","Henneberger, in preparation, 2023",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.426568801711857","Kow-QSAR (?mw=1)","1.31",,"0.2743","-0.338231198288143","62762.01615115925","14798.359808894833","19680.172131978266","31950.61857106872","16503.7796486341","79132.05492543356","62762.01615115925",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"123466.668",,,,"149","12233.794"," Baseline x0.5fold","No","Visual + UV Absorbance","Water","yes","Alkaline pH","HCl 1 N","±300 µL for 15 mL solution","HEPES 10 mM","1.044","1.2109","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"2-methyl imidazole","2-Methylimidazole","PTX016","Grouping exercise imidazoles","C4H6N2",,"82.106","693-98-1","DTXSID4022107","LXBGSDVWAMZHDD-UHFFFAOYSA-N","CC1=NC=CN1",,,,"Soluble","0.887156","72840.83054","COMPTOX",,,"1.074","COMPTOX","6.4E-7","2.62E-5","COMPTOX (Opera)","moisture sensitive",,,"RT",,,,,,,,,,,"8.02","0.193472477182892",,"0.806527522817107",,,,"UFZ; Sirius T3","0.3",,,,,"0.3","Henneberger, in preparation, 2023",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.139050991775271","Kow-QSAR (?mw=1)","1.31",,"-0.171","-0.733050991775272","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"107496.9993",,,,"227.5","18679.115"," Baseline x0.87fold","No","Visual + UV Absorbance","Water","yes","Alkaline pH","HCl 1 N","±400 µL for 15 mL solution","HEPES 10 mM","1.063","1.132","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"1-Methylimidazole","1-Methylimidazole","PTX017","Grouping exercise imidazoles","C4H6N2",,"82.106","616-47-7","DTXSID6052291","MCTWTZJPVLRJOU-UHFFFAOYSA-N","CN1C=CN=C1",,,,"Soluble","2.95121","242312.0483","COMPTOX",,,"1.055","COMPTOX","7.98E-6","3.26E-4","COMPTOX (Opera)","moisture sensitive",,,"RT",,,,,,,,,,,"7.63","0.370611452782498",,"0.629388547217502",,,,"UFZ; Sirius T3","0.84",,,,,"0.84","Henneberger, in preparation, 2023",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.605439498591583","Kow-QSAR (?mw=1)","1.31",,"0.2232","-0.139760501408417","41746.0026549608","10556.97786966535","12831.240689355862","22887.27069273437","12637.908448154438","61704.17397508892","41746.0026549608",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"135702.6172",,,,"44","3612.664"," Baseline x0.13fold","No","Visual + UV Absorbance","Water","yes","Alkaline pH","HCl 1 N","±150 µL for 15 mL solution","HEPES 10 mM","1.101","1.337","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"1,2-dimethylimidazole","1H-Imidazole, 1,2-dimethyl-","PTX018","Grouping exercise imidazoles","C5H8N2",,"96.133","1739-84-0","DTXSID2061939","GIWQSPITLQVMSG-UHFFFAOYSA-N","CN1C=CN=C1C",,,,"Soluble","2.47172","237613.8588","COMPTOX",,,"1.01","COMPTOX","6.64E-6","2.72E-4","COMPTOX (Opera)","moisture sensitive",,,"RT",,,,,,,,,,,"8.99","0.0250598212393821",,"0.974940178760618",,,,"UFZ; Sirius T3","1.76",,,,,"1.76","Henneberger, in preparation, 2023","-0.32",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.985926920488443","Kow-QSAR (?mw=1)","1.31",,"-1.34","-2.25167307951156","17536.07316178159","5146.831202598998","5473.538953171839","11256.391625669847","7163.402522676289","36349.64217443726","17536.07316178159",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"43936.26515",,,,"49.9","4797.0367"," Baseline x0.55fold","No","Visual + UV Absorbance","Water","yes","Alkaline pH","HCl 1 N","±400 µL for 15 mL solution","HEPES 10 mM","1.139","1.253","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"2-ethyl-4-methyl imidazole","2-Ethyl-4-methyl-1H-imidazole","PTX019","Grouping exercise imidazoles","C6H10N2",,"110.16","931-36-2","DTXSID9044744","ULKLGIFJWFIQFF-UHFFFAOYSA-N","CCC1=NC(C)=CN1",,,,"Soluble","0.0187932","2070.258912","COMPTOX",,,"1.007","COMPTOX","7.65E-7","3.13E-5","COMPTOX (Opera)","stable",,,"RT",,,,,,,,,,,"9.04","0.0223956224571705",,"0.977604377542829",,,,"UFZ; Sirius T3","1.7",,,,,"1.7","Henneberger, in preparation, 2023",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.916745679842544","Kow-QSAR (?mw=1)","1.31",,"0.851","-0.0692543201574562","20531.55188662557","5865.007104503791","6354.702024987439","12806.663526783019","7942.345940326261","40020.78558872088","20531.55188662557",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"118823.2836",,,,"159.5","17570.52"," Baseline x0.74fold","No","Visual + UV Absorbance","Water","yes","Alkaline pH","HCl 1 N","±200 µL for 15 mL solution","HEPES 10 mM","0.924","1.006","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"1H-imidazole-1-propylamine","1H-Imidazole-1-propanamine","PTX020","Grouping exercise imidazoles","C6H11N3",,"125.175","5036-48-6","DTXSID7063685","KDHWOCLBMVSZPG-UHFFFAOYSA-N","NCCCN1C=CN=C1",,,,"Soluble","4.52898","566915.0715","COMPTOX",,,"1.071","COMPTOX","4.92E-7","2.01E-5","COMPTOX (Opera)","moisture sensitive, light sensitive",,,"dark, inert cond., RT",,,,,,,,,,,"6.49;9.55","0.00626441744909846",,"0.884872484204148",,,"0.108863098346753","UFZ; Sirius T3",,,,,,"-0.1385","mean of ACD consensus and KOWWIN",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-1"," @ -1 at logKow < -1 (Gobas 1988)","1.31",,"-0.491105","-1.46728492958669","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,,,,,,,,"?","?","?","?","Nico Grasse (UFZ)",,,,,"465073.5971",,,,"162","20278.35"," Baseline x0.22fold","No","Visual + UV Absorbance","Water","yes","Alkaline pH","HCl 1 N","±200 µL for 15 mL solution","HEPES 10 mM","1.279","2","LC-MS/MS","Nico",,,,,,,,,,,,,,, +"propofol","Propofol","PTX021","Set of first 50 chemicals","C12H18O",,"178.2736","2078-54-8","DTXSID6023523","OLBCVFGFOZPWHH-UHFFFAOYSA-N","CC(C)c1cccc(c1O)C(C)C",,,,"Soluble","0.00103992","185.3902821","COMPTOX",,,"0.981","COMPTOX","1.59E-6","6.49E-5","COMPTOX (Opera)",,,,,,,,"GABA agonists",,"potentiates GABAA receptor activity, GABAA receptor positive allosteric modulator","anesthetic effect, delayed emergence, cardiovascular collapse with prolonged exposure",,,"10.78",,"0.999583304324199","4.16695675800827E-4",,,,,"UFZ; Sirius T3","3.79",,,,,"3.79","experimental Hansch,C et al. (1995)","3.81",," (LSERD eq.1)","3.80983709768241","LSERD, eq. 1 (?mw=1)","3.36",,"2.76","2.75983709768241","28.071219058135892","24.88476706698899","66.43960160659678","58.080714570686524","105.98040155451402","715.9099410050134","105.98040155451402",,,,,,,,,,,,,"LC-MS/MS","?","triple quadrupole MS","yes","Vaiano et al., 2015",,,,,"118.1488667",,,,"0.27","48.133872"," Baseline x2.04fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","0.99","1.01","LC-MS/MS",,,,,,,,,,,,,,,,"270" +"caffeine","Caffeine","PTX022","Set of first 50 chemicals","C8H10N4O2",,"194.1926","58-08-2","DTXSID0020232","RYYVLZVUVIJVGH-UHFFFAOYSA-N","Cn1cnc2c1c(=O)n(c(=O)n2C)C",,,,"Soluble","0.054325","10549.513","COMPTOX",,,"1.401","COMPTOX","1.55E-6","6.36E-5","COMPTOX (Opera)",,,,,,,,"adenosine receptor antagonist + RyR agonist",,"decrease in dopaminergic activity in CNS","jitteriness, insomnia, increased motor activity/coordination",,,,,"1",,,,,,,"-0.07",,,,,"-0.07","experimental Hansch,C et al. (1995)","0.28",,"experimental, Endo 2011","0.28","LSERD, eq. 1","1.19",,"-0.4411","-0.4411","87659.70403212793","19516.413002858266","28326.844909755677","41995.23346640658","20538.087510225338","97024.18424760195","87659.70403212793",,,,"1690","LC50 (Knöbel et al. 2012, ECHA ZF database)","not active","Neale et al. 2020",,,,,,"LC-MS/MS","toxicokinetic already characterized by Brox et al.","?","yes","Brox et al., 2014",,,,,"85114.32921",,,,"87.66","17022.92332"," Baseline x1fold","No","Visual + UV Absorbance","Water","yes","Acid pH","NaOH 1N","±10 µL for 15 mL solution","/","0.98","1.04","LC-MS/MS",,,,,,,,,,,,,,,, +"N-Methylaniline","N-Methylaniline","PTX023","Set of first 50 chemicals","C7H9N",,"107.56","100-61-8","DTXSID9021841","AFBPFSWMIHJQDM-UHFFFAOYSA-N ","CNC1=CC=CC=C1",,,,"Soluble","2.18","233420.012","COMPTOX",,,"0.984","COMPTOX","8.85E-6","3.62E-4","COMPTOX (Opera)",,,,,,,,"Baseline Toxicity (Membrane interaction)","Klüver et al. 2016",,,,,,"4.81","0.997436194212814",,"0.00256380578718564",,,,"UFZ; Sirius T3","1.66",,,,,"1.66","experimental Hansch,C et al. (1995)","1.78",," (LSERD eq.1)","1.77899674004526","LSERD, eq. 1 (?mw=1)","1.59",,"0.56","0.558996740045258","2876.0287780208932","1151.3905831046739","1164.2189619505718","2564.5586794063775","2193.8660749880664","12063.851122293747","2876.0287780208932",,,,"700","Klüver et al. 2016",,,,,,,,,,,,,,,,,"1631.966005",,,,"6.09","652.077006"," Baseline x2fold","No","Visual + UV Absorbance","Water","no","/","/","/","/",,"0.25","LC-MS/MS",,,,,,,,,,,,,,,, +"Fingolimod","Fingolimod","PTX024","Set of first 50 chemicals","C19H33NO2",,"307.478","162359-55-9","DTXSID40167363","KKGQTZUTZRNORY-UHFFFAOYSA-N","CCCCCCCCc1ccc(cc1)CCC(CO)(CO)N",,,,"Soluble","2.14E-4","65.73756649","COMPTOX",,,"0.994","COMPTOX","4.5E-8","1.84E-6","COMPTOX (Opera)",,,,,,,,"sphingosin-1-P analogue",,"deregulated ceramide/sphingosine metabolism","cadiotox (?)",,,,"8.46","0.0801183430290192",,"0.919881656970981",,,,"UFZ; Sirius T3",,,,,,"4.857","mean of ACD consensus and KOWWIN",,,"Kow QSAR","4.26136729479233","Kow-QSAR (?mw=1)","3.86847",,"3.15561","2.39140729479233","10.028740138430301","10.609106723594754","41.49543253936163","25.020298762746418","54.02987875584461","382.0622719838696","54.02987875584461",,,,,,,,,,,,,"LC-MS/MS","?","isotope pattern of chlorine, triple quadrupole MS","yes","Suneeta et al., 2016",,,,,"2393.067186",,,,"0.71","218.30938"," Baseline x0.46fold","No","Visual","DMSO","no","/","/",,,,,,,,,,,,,,,,,,,,,"710" +"Triadimenol","Triadimenol","PTX025","Set of first 50 chemicals","C14H18ClN3O2",,"295.7681","55219-65-3","DTXSID0032493","BAZVSMNPJJMILC-UHFFFAOYSA-N","CC(C)(C)C(C(n1cncn1)Oc2ccc(cc2)Cl)O",,,,"Soluble","2.67E-4","79.0591089","COMPTOX",,,"1.293","COMPTOX","2.97E-8","1.21E-6","COMPTOX (Opera)",,,,,,,,"CYP inhibition/retinoic acid metabolis",,"Development","DevTox",,,"14.83","0.0","0.999999960189285",,"3.98107154704564E-8",,,,"ACD pKa/GALAS","2.9",,,,,"2.9","experimental, Baker,EA et al. (1992)","3.15",," (LSERD eq.1)","3.14999998443938","LSERD, eq. 1 (?mw=1)","2.25",,"2.7","2.69999998443938","126.32811486176499","86.49679441887245","145.61549410732138","198.83828681036314","283.6612485171888","1792.2558614824798","283.6612485171888",,,,"27.5","LC50 (Padilla et al. 2012, ECHA ZF database)","no cytotoxicity","not active",,,,,,"LC-MS/MS","?","5500 QTRAP system","yes","Ferrer et al., 2011.",,,,,"515.4556873",,,,"96","28393.7376"," Baseline x275.42fold","No","Visual","DMSO","no","/","/","/",,"0.95",">100 %","LC-MS/MS",,,,,,,,,,,,,,,,"96000" +"Chlorpyrifos","Chlorpyrifos","PTX026","Set of first 50 chemicals","C9H11Cl3NO3PS",,"350.57"," 2921-88-2","DTXSID4020458","SBPBAQFWLVIOKP-UHFFFAOYSA-N","CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl",,,,"Soluble","2.36E-6","0.827545576","COMPTOX",,,"1.486","COMPTOX","2.92E-6","1.19E-4","COMPTOX (Opera)",,,,,,,,"AChE inhibitor",,"Neuroactive","Motor effects, seizures",,,,,"1",,,,,,,"4.96",,,,,"4.96","experimental, Sangster et al. (1994)",,,"experimental, Endo 2011","5.1296","Kow-QSAR (?mw=1)","3.83",,"3.2308","3.2308","1.3857854590511396","2.0593397383365195","19.10613534636486","4.954775711506983","14.7917378045385","114.21459391888621","19.10613534636486","0.5","2.27937108",,"> 64","Truong et al. 2014","masked","Lee et al. 2021",,,,,,"LC-MS/MS","?","triple quadrupole MS, LC-HRMS","yes","Gomez-Canela et al., 2016,; Alharbi et al., 2016",,,,,"329.303816","-Z+C",,,"0.14","49.081704"," Baseline x0.75fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","1.02","0.127","LC-MS/MS",,,,,,,,,,,,,,,,"140" +"Chlorpyrifos oxon","Chlorpyrifos oxon","PTX027","Set of first 50 chemicals","C9H11Cl3NO4P",,"334.51","5598-15-2","DTXSID1038666","OTMOUPHCTWPNSL-UHFFFAOYSA-N","CCO[P](=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",,,,"Soluble","2.1E-4","70.37627969","COMPTOX",,,"1.477","COMPTOX","3.74E-7","1.53E-5","COMPTOX (Opera)",,,,,,,,,,,,,,,,"1",,,,,,,,,,,,"3.161","mean of ACD consensus and KOWWIN","4.3",," (LSERD eq.1)","4.3","LSERD, eq. 1 (?mw=1)","3.28",,"1.91753","1.91753","9.18332596483582","9.8627948563121","39.948487433970726","23.280912576650078","51.003502395944686","362.07621775667326","51.003502395944686","0.5","1.236150011",,"2","LC50 (Truong et al. 2014, ECHA ZF database",,,,,,,,"GC-MS/MS","highly hydrophobic","LC-MS/MS only for metabolites","no","pubchem; Choi et al., 2006",,,,,"1463.17404","+Z+C",,,"0.15","50.17845"," Baseline x0.17fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","0.7365","0.639",,,,,,,,,,,,,,,,,"150" +"Genistein","Genistein","PTX028","Set of first 50 chemicals","C15H10O5",,"270.241","446-72-0","DTXSID5022308","TZBJGXHYKVUXJN-UHFFFAOYSA-N","c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O",,,,"Soluble","6.1E-4","164.7218884","COMPTOX",,,"1.555","COMPTOX","2.15E-10","8.79E-9","COMPTOX (Opera)",,,,,,,,"estrogenic, tyrosin kinase inhibitor",,"Secondary sex characteristics, signalling pathways","Sexual differentiation, reproduction",,,"7.05;9.37;12.61",,"0.30649373163066","0.686153995840253",,,"0.00740646625250779",,"UFZ; Sirius T3","3.08206",,,,,"3.08206","PP-LFER, Ulrich, N., Endo, S., Brown, T.N., Watanabe, N., Bronner, G., Abraham, M.H., Goss, K.-U., UFZ-LSER database v 3.2.1 [Internet], Leipzig, Germany, Helmholtz Centre for Environmental Research-UFZ. 2017 [accessed on 11.08.2023]. Available from http://www.ufz.de/lserd ","3.31",," (LSERD eq.1)","3.32","Henneberger et al. 2019","3.17",,"2.6","2.17500803574539","85.74326166361806","62.74801619978533","117.56348074417913","144.8104823051373","220.1101146459872","1414.8812781618196","220.1101146459872",,,,"20.2","LC50 (Truong et al. 2014, ECHA ZF database","no cytotoxicity","1.57E-5",,,,,,"LC-MS/MS","?","4000 QTRAP system, ion trap, qTOF","yes","pubchem; Saha & Kroon, 2019",,,,,"291.2870945","phytohormone",,,"0.05","13.51205"," Baseline x0.23fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","HEPES 10 mM","0.96","1.04","LC-MS/MS",,,,,,,,,,,,,,,,"50" +"Niflumic acid","Niflumic acid","PTX029","Set of first 50 chemicals","C13H9F3N2O2",,"282.2215","4394-00-7","DTXSID1023368","JZFPYUNJRRFVQU-UHFFFAOYSA-N","OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F",,,,"Soluble","4.71E-5","13.29198354","COMPTOX",,,"1.397","COMPTOX","8.31E-10","3.4E-8","COMPTOX (Opera)",,,,,,,,,,,,,,"4.84","2.0","0.00274666376316324","0.997253336236837",,,,,"UFZ; Sirius T3","4.43",,,,,"4.43","experimental Takacs-Novak et al. (1995)","3.49",," (LSERD eq.1)","3.6049052015684","Kow-QSAR (?mw=1)","3.23",,"2.58","1.5906052015684","44.78616238743632","36.64187887119444","83.68419239070343","85.11905369297506","143.88695746160334","952.0006792502676","143.88695746160334",,,,,,,,,,,,,"LC-MS/MS","?","qTOF; ion trap; triple-quadrupole MS","yes","pubchem; Kang & Kim, 2009",,,,,"222.547067",,,,"0.32","90.31088"," Baseline x2.03fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","1.01","1.02","LC-MS/MS",,,,,,,,,,,,,,,,"320" +"pregnenolone","Pregnenolone","PTX030","Set of first 50 chemicals","C21H32O2",,"316.4826","145-13-1","DTXSID1036541","ORNBQBCIOKFOEO-QGVNFLHTSA-N","CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C",,,,"Soluble","1.06E-4","33.60095764","COMPTOX",,,"1.064","COMPTOX","4.39E-9","1.8E-7","COMPTOX (Opera)",,,,,,,,"steroid hormone precursor",,"endocrine disruptor","endocrine system tox, liver tox",,,"15.99",,"0.999999997429604","2.57039567408412E-9",,,,,"ACD pKa/GALAS","4.22",,,,,"4.22","experimental Hansch,C et al. (1995)","3.26",," (LSERD eq.1)","4.38219999899532","Kow-QSAR (?mw=1)","3.41",,"2.93","2.92999999899532","7.614160041760509","8.44492896488656","36.88837059455221","19.971836443902","45.1163960745899","322.9618324933853","45.1163960745899",,,,,,,,,,,,,"LC-MS/MS","?","triple quadrupole MS","yes","Rustichelli et al., 2013",,,,,"146.0014199",,,,"0.04","12.659304"," Baseline x0.43fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","0.971","0.124","LC-MS/MS",,,,,,,,,,,,,,,,"40" +"dexamethasone","Dexamethasone","PTX031","Set of first 50 chemicals","C22H29FO5",,"392.4665","50-02-2","DTXSID3020384","UREBDLICKHMUKA-CXSFZGCWSA-N","C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C",,,,"Soluble","1.05E-4","41.38127529","COMPTOX",,,"1.318","COMPTOX","6.56E-11","2.68E-9","COMPTOX (Opera)",,,,,,,,"glucocorticoid",,"endocrine disruptor","endocrine disruption (Cushing's syndrome)",,,"13.02;14.13;14.97",,"0.999997601172389","2.39882716463285E-6",,,"4.46682520634212E-13",,"ACD pKa/GALAS","1.83",,,,,"1.94","experimental Hansch,C et al. (1995)","1.73",," (LSERD eq.1)","1.72999906238115","LSERD, eq. 1 (?mw=1)","2.12",,"1.8","1.79999906238115","3215.8880971003837","1262.9924919899079","1270.6340926104774","2809.964022754983","2360.2641371145687","12914.588309684113","3215.8880971003837",,,,">64","LC50, Truong et al. 2014 and ECHA ZF Database","no cytotoxicity","not active",,,,,,"LC-MS/MS","?","triple quadrupole MS","yes","Patel et al., 2010; Yuan et al., 2014",,,,,"4647.095491",,,,"0.23","90.267295"," Baseline x0.1fold","No","Visual + UV Absorbance","Water","no","/","/","/","/","1.078","1.083","LC-MS/MS",,,,,,,,,,,,,,,, +"Ethylenethiourea","Ethylene thiourea","PTX032","Set of first 50 chemicals","C3H6N2S","PARC-DNT based on ECVAM DNT List, Mundy et al 2015","102.1538","96-45-7","DTXSID5020601","PDQAZBWRQCGBEV-UHFFFAOYSA-N","S=C1NCCN1",,,,"Soluble","0.328095","33516.15101","COMPTOX",,,"1.207","COMPTOX","3.86E-9","1.58E-7","COMPTOX (Opera)",,,,,,"Neuronal degradation (Khera 1987)",,,,,,,,"13.0","1.7","0.999997488119878","2.51188012201364E-6",,,,,"ACD pKa/GALAS","-0.66",,,,,"-0.66","experimental Govers,H et al. (1986)",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.546600981807219","Kow-QSAR (?mw=1)","1.31",,"-0.8718","-0.871800981807218","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613","> 200","211.723652",,"0.064; 78922","Truong et al. 2014 (sublethal?), Jarque et al. 2018 (48 - 120 hpf)",,,,,,,,"LC-MS/MS","?","qTOF; Q Exactive Plus Orbitrap; 5500 QTRAP system","yes","pubchem; Tran et al., 2013",,,,,"294685.3398","+Z-C","Jonathan Freedman",,"97.5","9959.9955"," Baseline x0.17fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","0.864","0.927","LC-MS/MS",,,,,,,,,,,,,,,,"97500" +"Diphenylamine","Diphenylamine","PTX033","Set of first 50 chemicals","C12H11N",,"169.227","122-39-4","DTXSID4021975","DMBHHRLKUKUOEG-UHFFFAOYSA-N","N(C1=CC=CC=C1)C1=CC=CC=C1 ",,,,"Soluble","1.75","295905.925","COMPTOX",,,"1.07","COMPTOX","7.36E-8","3.01E-6","COMPTOX (Opera)",,,,,,,,"Baseline Toxicity (Membrane interaction)","Klüver et al. 2016",,,,,,"0.8","0.99999974881142",,"2.51188580055239E-7",,,,"ACD pKa/GALAS","3.5",,,,,"3.5","experimental Hansch,C et al. (1995)","4.2",," (LSERD eq.1)","4.19999990181916","LSERD, eq. 1 (?mw=1)","3.64",,"2.85","2.84999990181916","11.534535159743895","11.912422288564855","44.10841406678093","28.054341516729142","59.21068203042718","416.10224533459916","59.21068203042718",,,,"46; 29","LC50 (Padilla et al. 2012, ECHA ZF database); Klüver et al. 2016",,,,,,,,,,,,,,,,,"166.5949876",,,,"0.14","23.672474"," Baseline x0.71fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/",,"0.213","LC-MS/MS",,,,,,,,,,,,,,,,"140" +"Atorvastatin","Atorvastatin","PTX034","Set of first 50 chemicals","C33H35FN2O5",,"558.6483","134523-00-5","DTXSID8029868","XUKUURHRXDUEBC-KAYWLYCHSA-N","CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4",,,,"Soluble","2.07E-6","1.156480192","COMPTOX",,,"1.311","COMPTOX","1.1E-11","4.48E-10","COMPTOX (Opera)",,,,,,,,"HMGCoA reductase inhibitor",,"deregulated cholesterol and terpenoid metabolism","multiple, potential carcinogen?",,,"4.66",,"0.00181639556204615","0.998183604437954",,,,,"UFZ; Sirius T3",,,,,,"5.41496","mean of ACD consensus and KOWWIN",,,"Kow QSAR","4.59615184889625","Kow-QSAR (?mw=1)","4.2646216",,"3.5629208","2.56996304889625","4.67530200356602","5.638394826437064","30.19183275073751","13.400376556222174","32.78639010038442","239.84147328170278","32.78639010038442",,,,,,"4.11E-4","3.11E-5",,,,,,"LC-MS/MS","?","triple quadrupole MS","yes","Nageswara Rao Pilli et al., 2010",,"Atorvastatin Calcium Salt Trihydrate","344423-98-9","1209.408","625.7270852","Very hydrophobic. To get the correct molar concentration, you need to divide the amount weighed in by the molar mass of the calcium trihydrate and multiply by 2, because 1 mol of the calcium trihydrate salt contains 2 mol of Atorvastatin","UFZ, Dpt. ZELLTOX (Henneberger)",,"0.3","167.59449"," Baseline x1.34fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","1.0712","0.895","LC-MS/MS",,,,,,,,,,,,,,,,"300" +"fluoxetine","Fluoxetine","PTX035","Set of first 50 chemicals","C17H18F3NO",,"309.3305","54910-89-3","DTXSID7023067","RTHCYVBBDHJXIQ-UHFFFAOYSA-N","CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F",,,,"Soluble","2.37E-5","7.318512166","COMPTOX",,,"1.22","COMPTOX","3.12E-8","1.28E-6","COMPTOX (Opera)",,,,,,,,"SSRI",,"neuroactive","neurotox",,,,"10.2","0.00158238528080172",,"0.998417614719198",,,,"UFZ; Sirius T3","4.05",,,,,"4.05","experimental Adlard,M et al. (1995)","4.2",," (LSERD eq.1)","3.84448725925007","Neuwöhner 2009","3.54",,"3.11","2.04","25.939261854584306","23.308828551226583","63.96702961334012","54.4459174062923","100.64037723859961","682.2282445286735","100.64037723859961",,,,"76.5","LC50 (UFZ, unpublished, ECHA ZF database)","3.0E-5","4.8E-6",,,,,,"LC-MS/MS","?","triple quadrupole MS","yes","Gopinath et al., 2011",,"Fluoxetine hydrochloride","56296-78-7","345.79","195.326461","Use MW of hydrochloride for calculating mg/L from molar concentrations for exposure solutions.",,,"0.25","77.332625"," Baseline x1.98fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","1.0317","1.233","Lc-MS/MS",,,,,,,,,,,,,,,,"250" +"nicotine","Nicotine","PTX036","Set of first 50 chemicals","C10H14N2",,"162.234","54-11-5","DTXSID1020930","SNICXCGAKADSCV-JTQLQIEISA-N","CN1CCC[C@H]1c2cccnc2",,,,"Soluble","0.0799834","12976.02692","COMPTOX",,,"1.016","COMPTOX","2.76E-5","0.001128615","COMPTOX (Opera)",,,,,,,,"nAChR agonist",,"agonistic at all nAChR receptors except at nAChR?9 and nAChR?10","anxiolytic",,,,"3.24;8.05","0.182910826208735",,"0.817032648942186",,,"5.65248490790141E-5","UFZ; Sirius T3","1.17",,,,,"1.17","experimental Hansch,C et al. (1995)","0.88",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.302622244278449","LSERD, eq. 1 (?mw=1)","1.31",,"-0.05","-0.627377755721551","83253.78328123946","18700.35106463292","26756.3582189457","40260.20501874768","19856.41247085241","94019.11621003001","83253.78328123946",,,,"180","LC50 (Ali et al. 2011, 2012; ECHA ZF database)",,,,,,,,"LC-MS/MS","toxicokinetic already characterized by Brox et al.","?","yes","Piller et al., 2014; Brox et al., 2014",,,,,"26013.61528","too volatile to be tested in a HTS bioassay set up",,,"84.21","13661.72514"," Baseline x2.63fold","No","Visual + UV Absorbance","Water","yes","Alkaline pH","HCl 1N","±30 µL for 15 mL solution","HEPES 10 mM","0.683","1.004","LC-MS/MS",,,,,,,,,,,,,,,, +"valproic acid","Valproic acid","PTX037","Set of first 50 chemicals","C8H16O2",,"144.2132","99-66-1","DTXSID6023733","NIJJYAXOARWZEE-UHFFFAOYSA-N","CCCC(CCC)C(=O)O",,,,"Soluble","0.0260016","3749.773941","COMPTOX",,,"0.95","COMPTOX","8.32E-7","3.4E-5","COMPTOX (Opera)",,,,,,,,"histone deacetylase inhibitor, Na channel blocker, GABA modulator",,"neuroactive","neurotox, developmental tox, liver tox",,,"4.52",,"0.00131652122557933","0.998683478774421",,,,,"UFZ; Sirius T3","2.75",,,,,"2.75","experimental Sangster et al. (1993)",,,"Kow QSAR","1.90261557419979","Kow-QSAR (?mw=1)","2.3725",,"1.6175","0.622615574199791","2169.7544190091935","911.7068737740408","937.8377496958935","2036.4857939622716","1824.3371748436512","10158.280321702136","2169.7544190091935",,,,"840","LC50 (valproate, Selderslagh et al. 2012, ECHA ZF database)",,,,,,,,"LC-MS/MS","toxicokinetic already characterized by Brox et al.","?","yes","Brox et al., 2016",,,,,"1926.828493",,,,"5.44","784.519808"," Baseline x2.04fold","No","Visual + UV Absorbance","DMSO","yes","Acid pH","NaOH 0.1N","±1 µL for 15 mL solution","HEPES 10 mM","0.98","1.033","LC-MS/MS",,,,,,,,,,,,,,,,"5440" +"Verapamil","(+/-)-Verapamil","PTX038","Set of first 50 chemicals","C27H38N2O4",,"454.6082","52-53-9","DTXSID9041152","SGTNSNPWRIOYBX-UHFFFAOYSA-N","CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC",,,,"Soluble","8.91E-7","0.405170013","COMPTOX",,,"1.042","COMPTOX","4.69E-7","1.92E-5","COMPTOX (Opera)",,,,,,,,"Beta blocker",,"Heartrate","Cardiovascular effects",,,,"8.82","0.0366264411760469",,"0.963373558823953",,,,"UFZ; Sirius T3","3.79",,,,,"3.79","experimental Hansch,C et al. (1995)","3.82",," (LSERD eq.1)","2.41485198279777","LSERD for neutral and COSMO for charged","3.35",,"3.52","1.54","674.988753886896","346.59426645235607","408.2519472513594","783.3753359118223","849.524513409117","4982.2945869923615","849.524513409117",,,,"112","UFZ, unpublished","4.6E-5","not active",,,,,,"LC-MS/MS","toxicokinetic already characterized by Brox et al.","?","yes","Brox et al., 2014",,"Verapamil hydrochloride","152-11-4","491.07","2855.746325","Use MW of hydrochloride to calculate mg/L from molar concentrations for exposure solutions.",,,"0.33","150.020706"," Baseline x0.26fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","HEPES 10 mM","1.17","0.94","LC-MS/MS",,,,,,,,,,,,,,,,"330" +"Diclofenac","Diclofenac","PTX039","Set of first 50 chemicals","C14H11Cl2NO2",,"296.1524","15307-86-5","DTXSID6022923","DCOPUUMXTXDBNB-UHFFFAOYSA-N","c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl",,,,"Soluble","1.78E-5","5.278561147","COMPTOX",,,"1.447","COMPTOX","1.57E-10","6.42E-9","COMPTOX (Opera)",,,,,,,,"Cox-Inhibitor",,"Prostaglandin-level, inflammation","DevTox",,,"4.07",,"4.67516467406261E-4","0.999532483532594",,,,,"Niu, L., et al. (2022). pH-Dependent Partitioning of Ionizable Organic Chemicals between the Silicone Polymer Polydimethylsiloxane (PDMS) and Water. ACS Environmental Au.","4.51",,,,,"4.51","Avdeef et al. 1997","4.73",," (LSERD eq.1)","2.65271825471644","Avdeef et al. 1997","4.1",,"3.59","2.47","392.47222535736745","221.1928228669887","286.7345794171535","502.68764773283846","595.7150483488203","3578.9709570354294","595.7150483488203",,,,"11.5","LC50 (Truong et al. 2014, ECHA ZF database","4.78E-5","not active",,,,,,"LC-MS/MS","?","qTOF, triple quadrupol MS","yes","Bhatt et al., 2018;",,,,,"1045.969886",,,,"0.01","2.961524"," Baseline x0.01fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","0.795","0.775","LC-MS/MS",,,,,,,,,,,,,,,,"10" +"bisphenol A","Bisphenol A","PTX040","Set of first 50 chemicals","C15H16O2",,"228.2902","80-05-7","DTXSID7020182","IISBACLAFKSPIT-UHFFFAOYSA-N","CC(C)(c1ccc(cc1)O)c2ccc(cc2)O",,,,"Soluble","0.00124451","284.1094368","COMPTOX",,,"1.195","COMPTOX","1.25E-7","5.12E-6","COMPTOX (Opera)",,,,,,,,"nuclear receptors (e.g. ER, PPAR, GPER, AhR,...)",,"endocrine disruptor","repro-/ developmental tox",,,"9.7;10.47",,"0.995008897925971","0.0049868575698604",,,"4.24451912514954E-6",,"ACD pKa/GALAS","3.32",,,,,"3.32","experimental Hansch,C et al. (1995)","3.42",,"experimental, Endo 2011","3.65","Kwon et al. 2006","2.88",,"2.45","2.45","40.41103745134908","33.65115693754908","79.46451689540771","78.25282050666111","134.5240705148633","894.1286275029548","134.5240705148633",,,,"25","LC50, Truong et al. 2014 and ECHA ZF Database","7.12E-5","4.95E-5",,,,,,"LC-MS/MS or GC-MS/MS","?","negative ion mode","yes","Tominaga et al., 2006",,,,,"171.9080445",,,,"0.3","68.48706"," Baseline x1.99fold","No","Visual + UV Absorbance","Water","no","/","/","/","HEPES 10 mM","1.02","1","LC-MS/MS",,,,,,,,,,,,,,,, +"clofibric acid","Clofibric acid","PTX041","Set of first 50 chemicals","C10H11ClO3",,"214.6481","882-09-7","DTXSID1040661","TXCGAZHTZHNUAI-UHFFFAOYSA-N","CC(C)(C(=O)O)Oc1ccc(cc1)Cl",,,,"Soluble","0.00368978","792.0042664","COMPTOX",,,"1.292","COMPTOX","1.66E-9","6.79E-8","COMPTOX (Opera)",,,,,,,,"PPARalpha agonist",,"Lipid lowering agent","Metabolism",,,"2.5",,"1.25890956306176E-5","0.999987410904369",,,,,"Drillia et al. 2005","2.57",,,,,"2.57","experimental Hansch,C et al. (1995)",,,"Kow QSAR","1.83002824326638","LSERD for neutral and COSMO for charged","2.2447",,"1.4861","0.486149203585505","2560.1890700960757","1045.6271240589926","1063.9869588527072","2331.7238932307946","2033.0202214066082","11237.324989264449","2560.1890700960757",,,,">280000","LC50 (Kehrer et al. 2008, ECHA ZF database)","no cytotoxicity","not active",,,,,,"LC-MS/MS","toxicokinetic already characterized by Brox et al.","?","yes","Brox et al.; 2014",,,,,"3247.695515",,,,"6.03","1294.328043"," Baseline x1.99fold","No","Visual + UV Absorbance","DMSO","yes","Acid pH","NaOH 1N","±1 µL for 15 mL solution","/","0.977","1.06","LC-MS/MS",,,,,,,,,,,,,,,,"6030" +"Carbendazim","Carbendazim","PTX042","Set of first 50 chemicals","C9H9N3O2",,"191.189","10605-21-7","DTXSID4024729","TWFZGCMQGLPBSX-UHFFFAOYSA-N","COC(=O)Nc1[nH]c2ccccc2n1",,,,"Soluble","9.08E-4","173.5653892","COMPTOX",,,"1.364","COMPTOX","1.4E-9","5.74E-8","COMPTOX (Opera)",,,,,,,,"Tubulin inhibitor",,"Cytostatic","Cytotoxicity (non-baseline)",,,"10.59","4.46","0.998853163123416",,"0.00114683687658377",,,,"UFZ; Sirius T3","1.52",,,,,"1.52","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","1.65475151007058","Kow-QSAR (?mw=1)","1.31",,"0.7196","0.719151510070579","3817.64907718363","1455.8068607599464","1456.1924450680626","3233.3392692293864","2640.7118935334406","14339.370557595481","3817.64907718363",,,,">64","LC50 (Truong et al. 2014, ECHA ZF database","2.55E-6","not active",,,,,,"LC-MS/MS","?","5500 QTRAP system","yes","Lazartigues et al., 2011.",,,,,"3642.779685",,,,"0.06","11.47134"," Baseline x0.02fold","No","Visual + UV Absorbance","Water","no","/","/","/","/",,"1.243","LC-MS/MS",,,,,,,,,,,,,,,, +"Tributyltin","Tributyltin","PTX043","Set of first 50 chemicals","C12H28Sn",,"291.066","688-73-3","DTXSID0040709"," DBGVGMSCBYYSLD-UHFFFAOYSA-N","CCCC[SnH](CCCC)CCCC",,,,"?","2.51E-8","0.007305757","COMPTOX",,,"-",,"-",,,,,,,,,,,,,,,,,,"1",,,,,,,,,,,,,,,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","3.330178202"," Hunziker and Escher 2001 (note higher affinity of cation to liposome)","1.31",,"-0.39","-0.39","83.77676379362677","61.55365901330045","116.09824625605684","142.08742912787707","216.79263553950761","1394.9940845411713","216.79263553950761","0.5","0.461751459",,"2.2","LC50 (Truong et al. 2014, ECHA ZF database",,,,,,,,"LC-MS/MS","?","triple-quadrupole MS","yes","Camino-Sanchez et al., 2012",,"Tributyltin chloride","1461-22-9","325.4883","308.1231056","DTXSID is for the hydride. Use MW of the chloride to calculate mg/L from molar concentrations for exposure solutions",,,"0.42","122.24772"," Baseline x1.98fold","No","Visual + UV Absorbance","DMSO","no","/","/","/","/","0.789","0.907","LC-MS/MS",,,,,,,,,,,,,,,,"420" +"Picoxystrobin","Picoxystrobin","PTX044","Set of first 50 chemicals","C18H16F3NO4",,"367.319","117428-22-5","DTXSID9047542","IBSNKSODLGJUMQ-SDNWHVSQSA-N","CO/C=C(\c1ccccc1COc2cccc(n2)C(F)(F)F)/C(=O)OC",,,,"?","4.13E-5","15.1720011","COMPTOX",,,"1.279","COMPTOX","3.9E-9","1.59E-7","COMPTOX (Opera)",,,,,,,,,,,,,,,"-1.14","0.999999997115969",,"2.88403149480896E-9",,,,"ACD pKa/GALAS","3.28",,,,,"3.28","PP-LFER, Ulrich, N., Endo, S., Brown, T.N., Watanabe, N., Bronner, G., Abraham, M.H., Goss, K.-U., UFZ-LSER database v 3.2.1 [Internet], Leipzig, Germany, Helmholtz Centre for Environmental Research-UFZ. 2017 [accessed on 11.08.2023]. Available from http://www.ufz.de/lserd ","2.91",," (LSERD eq.1)","2.90999999887273","LSERD, eq. 1 (?mw=1)","2.77",,"2.3","2.29999999887273","218.32325674564134","136.08178612588495","199.95070584513954","311.09999269653247","405.8074359670039","2502.418837747772","405.8074359670039",,,,"0.138","Birke and Scholz (2018)",,,,,,,,"LC-MS/MS","?","qTOF; triple-quadrupole MS","yes","pubchem; Gao et al., 2019",,,,,"229.063972",,,,"0.56","205.69864"," Baseline x4.49fold","No","Visual + UV Absorbance","DMSO","yes","Acid pH","NaOH 0.1N","±1 µL for 15 mL solution","/","1.075","0.877","LC-MS/MS",,,,,,,,,,,,,,,,"560" +"Butoxyethanol","2-Butoxyethanol","PTX045","Set of first 50 chemicals","C6H14O2",,"118.176","111-76-2","DTXSID1024097","POAOYUHQDCAZBD-UHFFFAOYSA-N","CCCCOCCO",,,,"Soluble","2.4","283622.4","COMPTOX",,,"0.911","COMPTOX","1.59E-6","6.5E-5","COMPTOX (Opera)",,,,,,,,"Baseline Toxicity (Membrane interaction)","Klüver et al. 2016",,,,,"14.9",,"0.999999968377224","3.16227756202991E-8",,,,,"ACD pKa/GALAS","0.83",,,,,"0.83","Vaes et al. 1997b","0.62",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.595","Vaes et al. 1997b","1.31",,"-0.27","-0.270000012360238","42751.36639886978","10767.131074439729","13149.102553947654","23337.2672703376","12836.304181257497","62606.58284056603","42751.36639886978",,,,">64","LC50 (Truong et al. 2014, ECHA ZF database",,,,,,,,,,,,,,,,,"24974.64308",,,,"84.6195505","10000"," Baseline x2fold","No","Visual","Water","no","/","/","/","/",,,,,,,,,,,,,,,,,,, +"HC yellow 13","HC Yellow no. 13","PTX057","steatosis/liver tox case study","C9H9F3N2O3",,"250.177","10442-83-8","DTXSID10146483","NJZCRXQWPNNJNB-UHFFFAOYSA-N","OCCNC1=C(C=C(C=C1)C(F)(F)F)[N+]([O-])=O","N+",,,"Soluble","9.87E-5","24.68541491","COMPTOX","0.001995262","499.1687402","1.427","COMPTOX","3.0E-10","1.23E-8","COMPTOX",,,,,,"steatosis49","ONTOX_Riskhunt3r",,,,,,"2.52","15.7",,"0.999999994988128","5.01187225054878E-9",,,,,"ACD pKa/GALAS",,,,,,"2.2581625","mean of ACD consensus and KOWWIN",,,"Kow QSAR","2.40074412304103","Kow-QSAR (?mw=1)","2.023295375",,"1.258458625","1.25845862304103","697.049015571309","355.9506735794828","417.16005978627794","804.2614644708672","867.5965338124996","5081.015850102275","867.5965338124996",,,,,,,,,,,,,,,,,,,,,,,,,,"0.664849287","166.33"," Baseline x0.36fold","No","Visual","DMSO","no","/","/","Overnight stirring after resolubilization",,"0.84","0.9","LC-MS/MS",,,,,,,,,,,,,,,,"664.849287" +"Tamoxifen","Tamoxifen","PTX058","steatosis/liver tox case study","C26H29NO",,"371.524","10540-29-1","DTXSID1034187","NKANXQFJJICGDU-QPLCGJKRSA-N","CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1",,,,,"4.81E-6","1.787242209","COMPTOX","7.24e-05","26.91453456","1.047","COMPTOX","2.23E-8","9.12E-7","COMPTOX",,,,,,"steatosis","ONTOX_Riskhunt3r",,,,,,"6.57",,"8.62","0.0568315208400974",,"0.943168479159903",,,,"UFZ; Sirius T3","7.07",,,,,"7.07","PP-LFER, Ulrich, N., Endo, S., Brown, T.N., Watanabe, N., Bronner, G., Abraham, M.H., Goss, K.-U., UFZ-LSER database v 3.2.1 [Internet], Leipzig, Germany, Helmholtz Centre for Environmental Research-UFZ. 2017 [accessed on 11.08.2023]. Available from http://www.ufz.de/lserd ","6.56",," (LSERD eq.1)","5.73940346448736","LSERD, eq. 1 (?mw=1)","5.44",,"5.43","4.60940346448735","0.34513624530611703","0.6511621660021673","12.095956497500715","1.5888510809106515","5.954791434681119","48.91029783746268","12.095956497500715",,,,,,"no cytotoxicity","not active",,,,,,,,,,"Include despite DlipW (endocrine compound)",,,,,,,,,"0.030415263","11.3"," Baseline x0.74fold","No","Visual","DMSO","no","/","/","Need some prolonged sitrring",,"1.53","1.5","LC-MS/MS",,,,,,,,,,,,,,,,"30.415263" +"N,N?Dimethylacetamide (DMA)","N,N-Dimethylacetamide","PTX059","steatosis/liver tox case study","C4H9NO",,"87.122","127-19-5","DTXSID5020499","FXHOOIRPVKKKFG-UHFFFAOYSA-N","CN(C)C(C)=O",,,,"Soluble","11.8857","1035505.955","COMPTOX","7.079457844","616776.5263","0.894","COMPTOX","1.31E-8","5.36E-7","COMPTOX",,,,,,"Steatohepatitis (TASH) , fatty change 3","ONTOX_Riskhunt3r",,,,,,"-0.75",,"-0.3","0.999999980047377",,"1.99526227515816E-8",,,,"ACD pKa/GALAS","-0.77",,,,,"-0.77","experimental Hansch,C et al. (1995)",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.657700007798783","Kow-QSAR (?mw=1)","1.31",,"-0.9521","-0.952100007798783","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,,,,,,,,,,,,,,,,,,,,,"1765.870317","153846.1538"," Baseline x2.37fold","No","Visual","Water","no","/","/","/","/","0.81","0.99","LC-MS/MS",,,,,,,,,,,,,,,, +"atrazine (ATZ)","Atrazine","PTX060","steatosis/liver tox case study","C8H14ClN5",,"215.69","1912-24-9","DTXSID9020112","MXWJVTOOROXGIU-UHFFFAOYSA-N","CCNC1=NC(NC(C)C)=NC(Cl)=N1",,,,"Soluble","1.99E-4","42.82460243","COMPTOX","0.000324","69.79591586","1.236","COMPTOX","1.24E-8","5.07E-7","COMPTOX",,,,,,"Steatohepatitis (with elevated (or unknown) transaminases) 3; Cholestasis 22-24","ONTOX_Riskhunt3r",,,,,,"2.63",,"1.7","0.999998004741666",,"1.99525833390511E-6",,,,"ACD pKa/GALAS","2.61",,,,,"2.61","experimental PhysPropNCCT",,,"experimental, Endo 2011","2.14","LSERD, cited in Escher 2017","1.77",,"1.59","1.59","1262.9902560699356","582.3713479437514","629.9451481871362","1307.9766770089323","1280.2064177235088","7301.969254711389","1307.9766770089323",,,,,,"7.6E-5","not active",,,,,,,,,,,,,,,,,,,"0.212","45.72628"," Baseline x0.12fold","No","Visual","Water","no",,,,,,,,,,,,,,,,,,,,,,, +"Imazalil","Imazalil","PTX061","steatosis/liver tox case study","C14H14Cl2N2O",,"297.18","35554-44-0","DTXSID8024151","PZBPKYOVPCNPJY-UHFFFAOYSA-N","ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C",,,,"Soluble","6.13E-4","182.3023964","COMPTOX","0.000851138","252.9412022","1.267","COMPTOX","1.32E-5","5.4E-4","COMPTOX",,,,,,"steatosis","ONTOX_Riskhunt3r",,,,,,"3.49",,"6.78","0.806527522817108",,"0.193472477182892",,,,"UFZ; Sirius T3","3.82",,,,,"3.82","experimental Tomlin et al. (1994)",,,"Kow QSAR","3.89511419915014","Kow-QSAR (?mw=1)","3.1322",,"2.3986","2.31551419915014","23.11196881493376","21.183921415788593","60.552449287347805","49.540170699139665","93.31812388892358","635.8446532648233","93.31812388892358",,,,,,"5.2E-5","not active",,,,,,,,,,"KAW, still use (slightly above threshold, check by stability analysis)",,,,,,,,,"0.148058416","44"," Baseline x1.27fold","No","Visual","DMSO","no","/","/",,"HEPES 10 ","1","1","LC-MS/MS",,,,,,,,,,,,,,,,"148.058416" +"Cyclosporin A","Cyclosporin A","PTX062","steatosis/liver tox case study","C62H111N11O12",,"1202.635","59865-13-3","DTXSID0020365","PMATZTZNYRCHOR-CGLBZJNRSA-N","[H][C@@]1([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C",,,,,"5.36E-6","6.44371833","COMPTOX","0.831763771","1000308.223","0.999","COMPTOX","2.26E-11","9.26E-10","COMPTOX",,,,,,"steatosis","ONTOX_Riskhunt3r",,,,,,"3.35","10.34;10.88;11.49;12.58;14.66",,"1",,,,,,"ACD pKa/GALAS","2.92",,,,,"2.92","experimental PhysPropNCCT",,,"Kow QSAR","3.0692","Kow-QSAR (?mw=1)","2.4932",,"1.7416","1.7416","151.8769964997488","100.75253915607297","161.69757621148602","231.17879730003645","320.00620538337967","2005.4101097831483","320.00620538337967",,,,,,,,,,,,,,,,,,,,,,,,,,"0.041575374","50"," Baseline x0.12fold","No","Visual","DMSO","no","/","/",,,"1.18","0.62","LC-MS/MS",,,,,,,,,,,,,,,,"41.575374" +"Tetracycline","Tetracycline","PTX063","steatosis/liver tox case study","C22H24N2O8",,"444.44","60-54-8","DTXSID7023645","OFVLGDICTFRJMM-WESIUVDSSA-N","[H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O",,,,"Insoluble","9.48E-4","421.1740104","COMPTOX","0.014125375","6277.881863","1.718","COMPTOX","1.28E-11","5.22E-10","COMPTOX",,,,,,"steatosis","ONTOX_Riskhunt3r",,,,,,"-4.26","3.47;7.44","9.1","0.518047388422514","0.472464833541355",,"neutral iszwitterion","0.00942691277513111","6.08652610000419E-5","UFZ; Sirius T3","-1.3",,,,,"-1.3","experimental PhysPropNCCT","-1.12",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-1"," @ -1 at logKow < -1 (Gobas 1988)","1.31",,"-0.61","-0.856997422537524","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,"no cytotoxicity","not active",,,,,,,,,,,,"Tetracycline hydrochloride","64-75-5","480.9",,"Use MW of hydrochloride to calculate mg/L from molar concentrations for exposure solutions.",,,"1.738517385","772.6666667"," Baseline x0fold","No","Visual","Water","yes","Acid pH","NaOH 0.1N","13 µL (15 mL ISO) to set normal - Then turn into a foggy solution","HEPES 10 mM","0.41","0.13","LC-MS/MS",,,,,,,,,,,,,,,, +"Toluene-2,5-diamine","2-Methylbenzene-1,4-diamine","PTX064","steatosis/liver tox case study","C7H10N2",,"122.171","95-70-5","DTXSID6029123","OBCSAIDCZQSFQH-UHFFFAOYSA-N","CC1=C(N)C=CC(N)=C1","NH3",,,"Soluble","0.310823","37973.55673","COMPTOX","0.660693448","80717.57924","1.131","COMPTOX","5.73E-8","2.34E-6","COMPTOX",,,,,,"steatosis49","ONTOX_Riskhunt3r",,,,,,"-0.24",,"3.26;6.22","0.938025284074642",,"0.0619747159253579",,,,"UFZ; Sirius T3",,,,,,"0.11075","comptox.epa.gov/dashboard",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.20693196267181","Kow-QSAR (?mw=1)","1.31",,"-0.3091525","-0.33407803732819","103546.96091611247","22403.4958247897","34128.45678979685","48126.59214071711","22903.82876826196","107402.17950138556","103546.96091611247",,,,,,,,,,,,,,,,,,,"2,5-Diaminotoluene sulfate","615-50-9","220.24",,"Use MW of purchased form for calclations of mg/L exposure concentrations.",,,"26.60205777","3250"," Baseline x1.04fold","No","Visual","Water","yes","Acid pH","NaOH 0.1N","pH acidic 120 µL for 15 mL ISO - Need some prolonged stirring",,,,,,,,,,,,,,,,,,,, +"N,N-Dimethylformamide (DMF)","N,N-Dimethylformamide","PTX065","steatosis/liver tox case study","C3H7NO",,"73.095","68-12-2","DTXSID6020515","ZMXDDKWLCZADIW-UHFFFAOYSA-N","CN(C)C=O",,,,"Soluble","13.691","1000743.645","COMPTOX","13.80384265","1008991.878","0.947","COMPTOX","7.36E-8","3.01E-6","COMPTOX",,,,,,"Steatosis, steatohepatitis, fibrosis, cirrhosis, and cancer, elevations in AST and ALT, NAFLD 3","ONTOX_Riskhunt3r",,,,,,"-1.01",,"-0.3","1",,,,,,"ACD pKa/GALAS","-1.01",,,,,"-1.01","experimental PhysPropNCCT","-0.75",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.75","LSERD, eq. 1 (?mw=1)","1.31",,"-1.6","-1.6","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,,,,,,,,,,,,,,,,,,,,,"2736.165264","200000"," Baseline x2.12fold","No","Visual","Water","no","/","/","/","/","0.76","0.81","LC-MS/MS",,,,,,,,,,,,,,,, +"N,N'-bis-(2-hydroxyethyl)-2-nitro-p-phenylenediamine","N,N'-Bis(2-hydroxyethyl)-2-nitro-p-phenylenediamine","PTX066","steatosis/liver tox case study","C10H15N3O4",,"241.247","84041-77-0","DTXSID90232939","HWQZRURILVPDGN-UHFFFAOYSA-N","OCCNC1=CC(=C(NCCO)C=C1)[N+]([O-])=O","N+",,,"Soluble","0.00158111","381.4380442","COMPTOX","0.014791084","3568.304613","1.335","COMPTOX","2.8E-9","1.15E-7","COMPTOX",,,,,,"steatosis49","ONTOX_Riskhunt3r",,,,,,"0.17","15.59","4.13;1.11","1",,,,,,"ACD pKa/GALAS",,,,,,"0.137","mean of ACD consensus and KOWWIN",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.25837","Kow-QSAR (?mw=1)","1.31",,"-0.28999","-0.28999","92090.26018605739","20329.963550775356","29923.122059384918","43724.04171801218","21211.737305201896","99987.22607383953","92090.26018605739",,,,,,,,,,,,,,,,,,,,,,,,,,"14.78429438","3566.666667"," Baseline x1.54fold","No","Visual","Water","yes","/","/","/","/","1.02","0.97","LC-MS/MS",,,,,,,,,,,,,,,, +"Cyproconazole","Cyproconazole","PTX067","steatosis/liver tox case study","C15H18ClN3O",,"291.78","94361-06-5","DTXSID0032601","UFNOUKDBUJZYDE-UHFFFAOYSA-N","CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1",,,,"Soluble","4.29E-4","125.2112596","COMPTOX","0.000112202","32.73825446","1.293","COMPTOX","5.0E-10","2.04E-8","COMPTOX",,,,,,"steatosis","ONTOX_Riskhunt3r",,,,,,"2.7","14.64","1.49","1",,,,,,"ACD pKa/GALAS","2.9",,,,,"2.9","experimental PhysPropNCCT","2.73",," (LSERD eq.1)","2.73","LSERD, eq. 1 (?mw=1)","2.34",,"1.89","1.89","329.0788720121735","191.16131087399788","256.7148328789987","435.2111366239773","530.8355502183801","3214.252571314886","530.8355502183801",,,,,,"no cytotoxicity","5.46E-5",,,,,,,,,,,,,,,,,,,"0.438686682","128"," Baseline x1.26fold","No","Visual","DMSO","no","/","/","/","/","0.99","1","LC-MS/MS",,,,,,,,,,,,,,,,"438.686682" +"o-Aminophenol","2-Aminophenol","PTX068","steatosis/liver tox case study","C6H7NO",,"109.128","95-55-6","DTXSID8024498","CDAWCLOXVUBKRW-UHFFFAOYSA-N","NC1=C(O)C=CC=C1",,,,"Soluble","0.186017","20299.66318","COMPTOX","0.181970086","19858.03153","1.203","COMPTOX","4.94E-8","2.02E-6","COMPTOX",,,,,,"steatosis49","ONTOX_Riskhunt3r",,,,,,"0.44","9.77","4.79","0.993324359565236","0.00423731827317239","0.0024383221615919",,,,"UFZ; Sirius T3","0.62",,,,,"0.62","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.743582855678581","Kow-QSAR (?mw=1)","1.31",,"0.0626","-0.92797251957121","30468.63322405125","8133.211355629886","9334.178562920972","17688.780259329786","10283.911001083941","50918.541482438515","30468.63322405125",,,,,,,,,,,,,,,,,,,,,,,,,,"22.90887765","2500"," Baseline x0.76fold","No","Visual","Water","yes","/","/","Need some prolonged stirring","/","0.79","0.44","LC-MS/MS",,,,,,,,,,,,,,,, +"tigecycline ","Tigecycline","PTX069","steatosis/liver tox case study","C29H39N5O8",,"585.658","220620-09-7","DTXSID2048581","FPZLLRFZJZRHSY-HJYUBDRYSA-N","CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(O)=C(NC(=O)CNC(C)(C)C)C=C4N(C)C)C(=O)C3=C(O)[C@]2(O)C(=O)C(C(N)=O)=C1O",,,,"Insoluble","3.4E-4","199.3626685","COMPTOX","0.00676083","3959.534032","1.581","COMPTOX","1.33E-11","5.45E-10","COMPTOX",,,,,,"Non-hepatotoxic: ","ONTOX_Riskhunt3r",,,,,,"-3.92","3.07;7.31","4.57;8.4;9.15","0.522785469778762","0.0522785469778764","0.424935983243361","neutral iszwitterion",,,"UFZ; Sirius T3",,,,,,"-0.1265","mean of ACD consensus and KOWWIN",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.251504081279101","Kow-QSAR (?mw=1)","1.31",,"-0.482345","-0.798899544301096","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,,,,,,,,,,,,,,,,,,,,,"5.998950468","3513.333333"," Baseline x0fold","No","Visual","Water","yes","pH not checked - Amount too low","/",,"HEPES 10 mM","0.51","1.07","LC-MS/MS",,,,,,,,,,,,,,,, +"Rotenone  ","Rotenone","PTX070","steatosis/liver tox case study","C23H22O6",,"394.423","83-79-4","DTXSID6021248","JUVIOZPCNVVQFO-HBGVWJBISA-N","[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C",,,,,"2.48E-5","9.79403584","COMPTOX","6.92e-07","0.272874047","1.293","COMPTOX","1.8E-9","7.36E-8","COMPTOX",,,,,,"Hepatotoxic non-steatotic chemicals ","ONTOX_Riskhunt3r",,,,,,"4.65",,,"1",,,,,,,"4.1",,,,,"4.1","Yalkowsky et al. Chemosphere 2002, 48, 487–509","4.22",," (LSERD eq.1)","4.22","LSERD, eq. 1 (?mw=1)","3.54",,"3.34","3.34","11.02046703963032","11.470966197735576","43.23503086090267","27.027134319428153","57.46984158403649","404.6876955930757","57.46984158403649",,,,,,,,,,,,,,,,,,,,,,,,,,"0.014324722","5.65"," Baseline x0.16fold","No","Visual","DMSO","no","/","/","Need ultrasonication","/","0.98","1.03","LC-MS/MS",,,,,,,,,,,,,,,,"14.324722" +"Acetaminophen","Acetaminophen","PTX072","steatosis/liver tox case study","C8H9NO2","ECVAM, Sept 2022 ONTOX list hepatotoxicants","151.165","103-90-2","DTXSID2020006","RZVAJINKPMORJF-UHFFFAOYSA-N","CC(=O)NC1=CC=C(O)C=C1",,,,,"0.0933539","0.014111842","COMPTOX (OPERA)","0.117489755","0.017760339","1.199","COMPTOX",,"5.74E-9","COMPTOX",,,,,,,,,,,,,"0.34","10.2;14.6","1.7","0.999998004741666",,"1.99525833390511E-6",,,,"ACD pKa/GALAS","0.46",,,,,"0.46","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.584599220122584","Kow-QSAR (?mw=1)","1.31",,"-0.0542","-0.0542007798774162","43777.07818607423","10980.664931302075","13474.424564812422","23794.3930749916","13037.061233525958","63518.76873896001","43777.07818607423",,,,,,"0.0116","0.00363",,,,,,,,,,,,,,,,,,,"32.07290047","4848.3"," Baseline x2fold","No","Visual","Water","no",,,,,,,,,,,,,,,"Acetaminophen","DB00316","According to its FDA labeling, acetaminophen's exact mechanism of action has not been fully established[Label] - despite this, it is often categorized alongside NSAIDs (nonsteroidal anti-inflammatory drugs) due to its ability to inhibit the cyclooxygenase (COX) pathways.[T518] It is thought to exert central actions which ultimately lead to the alleviation of pain symptoms.[T518] + +One theory is that acetaminophen increases the pain threshold by inhibiting two isoforms of cyclooxygenase, COX-1 and COX-2, which are involved in prostaglandin (PG) synthesis. Prostaglandins are responsible for eliciting pain sensations.[A176366] Acetaminophen does not inhibit cyclooxygenase in peripheral tissues and, therefore, has no peripheral anti-inflammatory effects. Though acetylsalicylic acid (aspirin) is an irreversible inhibitor of COX and directly blocks the active site of this enzyme, studies have shown that acetaminophen (paracetamol) blocks COX indirectly.[F4133] Studies also suggest that acetaminophen selectively blocks a variant type of the COX enzyme that is unique from the known variants COX-1 and COX-2.[A468] This enzyme has been referred to as _COX-3_. The antipyretic actions of acetaminophen are likely attributed to direct action on heat-regulating centers in the brain, resulting in peripheral vasodilation, sweating, and loss of body heat.[F4133] The exact mechanism of action of this drug is not fully understood at this time, but future research may contribute to deeper knowledge.[F4133]",,,,,"Neale et al. 2020", +"PCB28","PCB28","PTX073","steatosis/liver tox case study","C12H7Cl3",,"257.54","7012-37-5","DTXSID2038310","BZTYNSQSZHARAZ-UHFFFAOYSA-N","ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1",,,,,"8.33E-7","0.21453082","COMPTOX",,,"1.34","COMPTOX","2.0E-4","0.008179379","COMPTOX",,,,,,"Steatohepatitis, Cirrhosis 2; Cholangiocarcinoma, HCC 3; Cholestasis 4,5","ONTOX_Riskhunt3r",,,,,,,,,"1",,,,,,,"5.62",,,,,"5.62","experimental PhysPropNCCT","5.53",," (LSERD eq.1)","5.7","Quinn et al. 2014","4.72",,"4.01","4.01","0.3775721909254164","0.7014552984199713","12.434358871018395","1.7100153150902826","6.315387453743851","51.66542425669497","12.434358871018395",,,,,,,,,,,,,,,,,"Consider despite elevated KAW, DlipW",,,,,,,,,"0.066941058","17.24"," Baseline x1.89fold","No","Visual","DMSO","no","/","/","/","/","0.51","1E-4kaw>1E-4",,,,, +"PFOA","Perfluorooctanoic acid","PTX082","DNT","C8HF15O2","Konstanz positive compounds","414.07","335-67-1","DTXSID8031865","SNGREZUHAYWORS-UHFFFAOYSA-N","OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",,,,"not assessed","0.0332134",,"COMPTOX (OPERA)","0.021379621",,,,,"2.0E-10","COMPTOX",,,,,,,,,,,,,"4","2.4",,"9.99990000099999E-6","0.999990000099999",,,,,"ACD pKa/GALAS","3.6",,,,,"3.6","Danish_EPA_SCPFAS_Report_2015",,,"Nonspecific binding, Qin 2023","3.52","Ebert et al. 2020","3.7",,"2.238","1.23803908435376","54.35005651294472","43.01302633821366","92.38578553051168","99.72407117415477","163.32023644640208","1071.3219422656389","163.32023644640208",,,,,,,,,,,,,,,,,,,,,,,,,,"11.19011439","4622.222222"," Baseline x0.01fold","No","Visual","Water","yes","Acid pH","NaOH 0.1N","/","/",,,,,,,,,,,,,,,,,,, +"all-trans Retinoic acid","all-trans Retinoic acid","PTX083","DNT","C20H28O2","Konstanz positive compounds","300.442","302-79-4","DTXSID7021239","SHGAZHPCJJPHSC-YCNIQYBTSA-N","C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O",,,,"not assessed","1.06E-5",,"COMPTOX (OPERA)","0.011748976",,"0.999","COMPTOX",,"3.95E-5","COMPTOX",,,,,,,,,,,,,"4.19","6.03",,"0.0409126998966793","0.959087300103321",,,,,"UFZ; Sirius T3","6.3",,,,,"6.3","experimental PhysPropNCCT",,,"Kow QSAR","5.61915412488023","Kow-QSAR (?mw=1)","4.893",,"4.209","3.34515412488023","0.45398072739009815","0.8171346326289823","13.169263168921582","1.9883148625169138","7.125053457198134","57.81371917446282","13.169263168921582",,,,,,,,,,,,,,,,,,,,,,,,,,"Not measured","Not measured"," Baseline xfold",,,,,,,,,,,,,,,,,,,,,,,,,,, +"Haloperidol","Haloperidol","PTX084","DNT","C21H23ClFNO2","Konstanz positive compounds","375.87","52-86-8","DTXSID4034150","LNEPOXFFQSENCJ-UHFFFAOYSA-N","OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1",,,,"not assessed","3.72E-5",,"COMPTOX (OPERA)","0.000794328",,"1.253","COMPTOX",,"4.95E-11","COMPTOX",,,,,,"Inhibition of Adrenergic Neurotransmission, Inhibition of Serotoninergic Neurotransmission, Inhibition of dopaminergic Neurotransmission","EFSA Appendix D (Masjosthusman et al. 2020)","Interference with monoamine neurotransmitter transporters (noradrenaline), Interference with monoamine neurotransmitter transporters (serotonin), Interference with monoamine neurotransmitter transporters (dopamine)","EFSA Appendix D (Masjosthusman et al. 2020)",,,,"2.18","13.7","8.7","0.047726721034204",,"0.952273278965796",,,,"ACD pKa/GALAS","4.28",,,,,"4.28","Yalkowsky et al. Chemosphere 2002, 48, 487–509","3.67",," (LSERD eq.1)","2.82519646052223","LSERD, eq. 1 (?mw=1)","3.06",,"2.93","2.08519646052223","264.8838646167124","159.71249800322045","224.6361905515909","364.41048731511603","460.54565951393937","2815.6673045052944","460.54565951393937",,,,,,,,,,,,,,,,,,,,,,,,,,"Not measured","Not measured"," Baseline xNot measuredfold",,,,,,,,,,,,,,,,,,,,,,,,,,, +"Chlorpromazine","Chlorpromazine","PTX085","DNT","C17H19ClN2S","Konstanz positive compounds","318.86","50-53-3","DTXSID0022808","ZPEIMTDSQAKGNT-UHFFFAOYSA-N","CN(C)CCCN1C2=C(SC3=C1C=C(Cl)C=C3)C=CC=C2",,,,"not assessed","7.02E-6",,"COMPTOX (OPERA)","0.000346737",,"1.185","COMPTOX",,"8.8E-9","COMPTOX",,,,,,"Chlorpromazine is a very effective antagonist of D2 dopamine receptors and similar receptors, such as D3 and D5.","Wikipedia",,,,,,"3.26",,"9.2","0.0156016622418296",,"0.98439833775817",,,,"ACD pKa/GALAS","5.41",,,,,"5.41","experimental PhysPropNCCT","5.34",," (LSERD eq.1)","4.39706290583093","LSERD, eq. 1 (?mw=1)","4.34",,"4.03","3.08706290583093","7.360506884196731","8.211233784204412","36.366600553915184","19.425805956656838","44.12688156150706","316.3544915472572","44.12688156150706",,,,,,,,,,,,,,,,,,,"Chlorpromazine hydrochloride","69-09-0"," 355.32",,"Use MW of purchased hydrochloride for calculation of mg/L exposure solutions.",,,"0.347048862","110.66"," Baseline x0fold","No","Visual","Water","yes",,,,,,,,,,,,,,,,,,,,,,, +"Carbamazepine","Carbamazepine","PTX086","DNT","C15H12N2O","PARC-DNT based on ECVAM DNT List, Mundy et al 2015","236.274","298-46-4","DTXSID4022731","FFGPTBGBLSHEPO-UHFFFAOYSA-N","NC(=O)N1C2=CC=CC=C2C=CC2=C1C=CC=C2",,,,"Soluble","4.9E-4",,"COMPTOX (OPERA)","0.000331131",,"1.224","COMPTOX",,"2.0E-10","COMPTOX",,,,,,"Voltate gated Na channels, anticonvulsum",,,,,,,"2.67","14.3","0.1","0.999999949881279",,"5.01187208508407E-8",,,,"ACD pKa/GALAS","2.45",,,,,"2.45","experimental PhysPropNCCT","2.43",," (LSERD eq.1)","3.1","LSERD, cited in Escher 2017","2.2",,"1.58","1.57999998041034","141.57937799570826","95.0604793656281","155.33116679703755","218.2729911843001","305.6328280365966","1921.3213114037244","305.6328280365966",,,,,,"1.52E-4","not active",,,,,,,,,,,,,,,,,,,"0.490627813","115.9225959"," Baseline x1.54fold","No","Visual","DMSO","no","/","/","/","/",,,,,,,,,,,,,,,,,,,"490.627813" +"Imidacloprid","Imidacloprid","PTX087","DNT","C9H10ClN5O2","PARC-DNT based on contribution to neurite outgrowth EQchem in surface water, WWTP samples (Lee et al. 2022)","255.66","138261-41-3","DTXSID5032442","YWTYJOPNNQFBPC-UHFFFAOYSA-N","[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1","N+",,,,"0.00237766",,"COMPTOX (OPERA)","0.00676083",,"1.597","COMPTOX",,"2.0E-10","COMPTOX",,,,,,"Neonicotinoid",,,,,,,"0.2","11.1","0.5","1",,,,,,"ACD pKa/GALAS","0.57",,,,,"0.57","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.6957","Kow-QSAR (?mw=1)","1.31",,"0.0261","0.0260999999999999","33982.63102030866","8902.78734920961","10410.38285610877","19341.181481200136","11045.525942088454","54424.84489224702","33982.63102030866",,,,,,"5.98E-4","not active",,,,,,,,,,,,,,,,,,,"3.567628882","912.1"," Baseline x0.1fold","No","Visual","Water","no","/","/","/","/",,,,,,"0.000213",,,,,,,,,,,,, +"Fipronil","Fipronil","PTX088","DNT","C12H4Cl2F6N4OS","PARC-DNT based on contribution to neurite outgrowth EQchem in WWTP samples (Lee et al. 2022)","437.14","120068-37-3","DTXSID4034609","ZOCSXAVNDGMNBV-UHFFFAOYSA-N","NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F",,,,,"6.17E-6",,"COMPTOX (OPERA)","2.29e-06",,"1.913","COMPTOX",,"9.2E-9","COMPTOX",,,,,,"Inhibition of GABAergic Neurotransmission","EFSA Appendix D (Masjosthusman et al. 2020)","Reduction of inhibitory GABAergic neurotransmission by blocking of GABA(A)R activity >> increased excitatory activity in neuronal network >> seizures and/or convulsions","EFSA Appendix D (Masjosthusman et al. 2020)",,,,"4.76",,,"1",,,,,,,"4.0",,,,,"4.0","experimental PhysPropNCCT",,,"Kow QSAR","4.16","Kow-QSAR (?mw=1)","3.26",,"2.53","2.53","12.635720185226539","12.846948998311943","45.9215065258715","30.22734480038649","62.85212998468029","439.9061159995185","62.85212998468029",,,,,,"2.77E-5","not active",,,,,,,,,,,,,,,,,,,"0.110948438","48.5"," Baseline x0.12fold","No","Visual","DMSO","no",,,,,,,,,"5.18e-05","4.28e-05","1.21",,,,,,,,,,,,"110.9484376" +"Thiamethoxam","Thiamethoxam","PTX089","DNT","C8H10ClN5O3S","PARC-DNT based on neurite outgrowth inhibiton (Lee et al. 2022)","291.71","153719-23-4","DTXSID2034962","NWWZPOKUUAIXIW-UHFFFAOYSA-N","CN1COCN(CC2=CN=C(Cl)S2)C1=N[N+]([O-])=O","N+",,,"Soluble","0.01393",,"COMPTOX (OPERA)","0.008912509",,"1.808","COMPTOX",,"2.33E-8","COMPTOX",,,,,,"Nictonergic acetylcholin receptors","Wikipedia",,,,,,"-1.16",,"2.3","1",,,,,,"ACD pKa/GALAS","0.04",,,,,"0.04","PP-LFER, Ulrich, N., Endo, S., Brown, T.N., Watanabe, N., Bronner, G., Abraham, M.H., Goss, K.-U., UFZ-LSER database v 3.2.1 [Internet], Leipzig, Germany, Helmholtz Centre for Environmental Research-UFZ. 2017 [accessed on 11.08.2023]. Available from http://www.ufz.de/lserd ","-0.25",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.25","LSERD, eq. 1 (?mw=1)","1.31",,"-0.85","-0.85","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,"4.456480751","1300"," Baseline x0.03fold","No","Visual","Water","no","/","/","/","/",,,,,,"0.000395",,,,,,,,,,,,, +"Azoxystrobin","Azoxystrobin","PTX090","DNT","C22H17N3O5","PARC-DNT based on contribution to neurite outgrowth EQchem in surface water, WWTP samples (Lee et al. 2022)","403.394","131860-33-8","DTXSID0032520","WFDXOXNFNRHQEC-GHRIWEEISA-N","CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1",,,,,"1.57E-5",,"COMPTOX (OPERA)","8.91e-07",,"1.341","COMPTOX",,"3.4E-9","COMPTOX",,,,,,"Mitochondrial toxicity","Wikipedia",,,,,,"5.13",,"0.6","1",,,,,,"ACD pKa/GALAS","2.5",,,,,"2.5","experimental PhysPropNCCT","2.35",," (LSERD eq.1)","2.03","LSERD, cited in Escher 2017","1.76",,"1.69","1.69","1622.9307911144329","716.8033065160522","755.412356352215","1605.8316006250082","1508.5510101684947","8509.028925593828","1622.9307911144329",,,,,,"1.97E-4","not active",,,,,,,,,,,,,,,,,,,"0.015617486","6.3"," Baseline x0.01fold","No","Visual","Water","yes","Acid pH","NaOH 0.1N","/","/",,,,,"3.79e-05","7.43e-06","5.11",,,,,,,,,,,, +"Camptothecin ","Camptothecin ","PTX091","DNT","C20H16N2O4","PARC-DNT based on ESNATS List","348.358","7689-03-04","DTXSID0030956","VSJKWCGYPAHWDS-FQEVSTJZSA-N","CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4)N=C13)C2=O",,,,,"6.76E-4",,"COMPTOX (OPERA)","0.008317638",,"1.444","COMPTOX",,"1.6E-9","COMPTOX",,,,,,"Topoisomerase inhibiting alkaloide","Wikipedia",,,,,,"1.6","12.3","4.4","1",,,,,,"ACD pKa/GALAS","1.74",,,,,"1.74","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","1.8774","Kow-QSAR (?mw=1)","1.31",,"0.8802","0.8802","2298.1268668187868","956.1631451284463","979.6274044796629","2134.5483670748868","1894.282730610591","10520.83961386379","2298.1268668187868",,,,,,,,,,,,,,,,,,,,,,,,,,"Not measured","Not measured",,,,,,,,,"/",,,,,,,,"0.140197285","0.476052309",,,,,,,,,, +"Tetraethylthiuram disulfide","Tetraethylthiuram disulfide","PTX092","DNT","C10H20N2S4","PARC-DNT based on US NTP","296.52","97-77-8","DTXSID1021322","AUZONCFQVSMFAP-UHFFFAOYSA-N","CCN(CC)C(=S)SSC(=S)N(CC)CC",,,,"Soluble","1.17E-4",,"COMPTOX (OPERA)","7.76e-06",,"1.271","COMPTOX",,"4.18E-8","COMPTOX",,,,,,,,,,,,,"3.88",,"-1.6","1",,,,,,"ACD pKa/GALAS","3.88",,,,,"3.88","experimental PhysPropNCCT",,,"Kow QSAR","4.0388","Kow-QSAR (?mw=1)","3.1748",,"2.4424","2.4424","16.656663033721582","16.15042666158865","52.00495912395353","37.89413517600684","75.3108587888746","520.6726912838869","75.3108587888746",,,,,,,,,,,,,,,,,,,"Tetraethylthiuram","97-77-8","296.52",,,,,"0.234092872","69.41321845"," Baseline x2fold","No","Visual","DMSO","no","/","/","/","/",,,,,,,,"0.228742458","0.911690159",,,,,,,,,,"234.0928722" +"Mebendazole","Mebendazole","PTX093","DNT","C16H13N3O3","PARC-DNT based on contribution to neurite outgrowth EQchem in surface water, WWTP samples (Lee et al. 2022)","295.298","31431-39-7","DTXSID4040682","OPXLLQIJSORQAM-UHFFFAOYSA-N","COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1=CC=CC=C1",,,,"Soluble","1.25E-4",,"COMPTOX (OPERA)","1.41e-05",,"1.392","COMPTOX",,"2.0E-10","COMPTOX",,,,,,"Interaction with microtubuli","Wikipedia",,,,,,"2.8","6.45","3.64","0.100880859774874","0.899101609140954","1.75310841721725E-5","neutral iszwitterion",,,"Niu, L., et al. (2022). pH-Dependent Partitioning of Ionizable Organic Chemicals between the Silicone Polymer Polydimethylsiloxane (PDMS) and Water. ACS Environmental Au.","2.83",,,,,"2.83","experimental PhysPropNCCT","3.34",," (LSERD eq.1)","2.62056192194381","LSERD, eq. 1 (?mw=1)","3.03",,"2.55","1.83056192194381","422.321991811632","235.03861754210175","300.41673699075267","533.7585480332876","624.9940381122753","3742.661926040802","624.9940381122753",,,,,,"no cytotoxicity","2.32E-5",,,,,,,,,,,,,,,,,,,"0.690827571","204"," Baseline x2.21fold","No","Visual","DMSO","no","/","/","/","/",,,,,"1.25e-05","1.07e-07","117.6",,,,,,,,,,,,"690.8275708" +"Citalopram","Citalopram","PTX094","DNT","C20H21FN2O","PARC-DNT based on contribution to neurite outgrowth EQchem in WWTP samples (Lee et al. 2022)","324.399","59729-33-8","DTXSID8022826","WSEQXVZVJXJVFP-UHFFFAOYSA-N","CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1",,,,"Soluble","2.07E-5",,"COMPTOX (OPERA)","0.011481536",,"1.161","COMPTOX",,"3.94E-6","COMPTOX",,,,,,"Serotonin reuptake inhibition","Wikipedia",,,,,,"0.39",,"9.54","0.00719225630970168",,"0.992807743690298",,,,"UFZ; Sirius T3","3.58033",,,,,"3.58033","PP-LFER","3.27",," (LSERD eq.1)","1.53933923659652","LSERD for neutral and COSMO for charged","2.76",,"2.44","1.46723961612527","4966.542495135183","1810.263629569849","1803.3611141480662","4009.915476224683","3136.9541762052486","16836.007133769246","4966.542495135183",,,,,,"1.23E-4","3.58E-5",,,,,,,,,,,,,,,,,,,"Not measured","Not measured",,,,,,,,,,,,,,"4.74e-05","1.64e-05","2.89",,,,,,,,,,,, +"Lidocaine","Lidocaine","PTX095","DNT","C14H22N2O","PARC-DNT based on Mundy et al 2015","234.343","137-58-6","DTXSID1045166","NNJVILVZKWQKPM-UHFFFAOYSA-N","CCN(CC)CC(=O)NC1=C(C)C=CC=C1C",,,,"Soluble","0.0175111",,"COMPTOX (OPERA)","0.021379621",,"1.014","COMPTOX",,"2.0E-10","COMPTOX",,,,,,,,,,,,,"1.84","13.1","7.19","0.618584122089031",,"0.381415877910969",,,,"UFZ; Sirius T3 + ACD pKa/GALAS","2.44",,,,,"2.44","experimental PhysPropNCCT","2.5",," (LSERD eq.1)","1.7903206183932","Avdeef et al., 1998","2.2",,"1.65","1.46738401863343","2802.7385549350897","1127.0341946767774","1141.085152953134","2510.962918111978","2157.1097374192564","11875.348034617642","2802.7385549350897",,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,"6.494753417","1522"," Baseline x2fold","No","Visual","Water","yes","/","/","/","HEPES 10 mM",,,,,,,,,,,,,,,,,,, +"Cyclophosphamide","Cyclophosphamide","PTX096","DNT","C7H15Cl2N2O2P","PARC-DNT based on ONTOX, Mundy et al 2015","261.08","50-18-0","DTXSID5020364","CMSMOCZEIVJLDB-UHFFFAOYSA-N","ClCCN(CCCl)P1(=O)NCCCO1",,,,"Soluble","0.152333",,"COMPTOX (OPERA)","0.154881662",,"1.303","COMPTOX",,"1.04E-6","COMPTOX",,,,,,"cytostatic compound that requires metabolic activation and leads to DNA crosslinking","Wikipedia",,,,,,"0.23",,,"1",,,,,,,"0.63",,,,,"0.63","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","0.7563","Kow-QSAR (?mw=1)","1.31",,"0.0699","0.0699","29598.043218854837","7940.24677355743","9069.418497631754","17274.16247063621","10090.614156517846","50025.8872564309","29598.043218854837",,,,,,,,,,,,,,,,,,,"Cyclophosphamide monohydrate","6055-19-2","279.1",,"Use MW of purchased monohydroate for conversion of molar concentrations in required mg/L.",,,"58.4560288","15261.7"," Baseline x2fold","No","Visual","Water","no","/","/","/","/",,,,,,,,"-1.155584455","-0.983718892",,,,,,,,,, +"Propylthiouracil","Propylthiouracil","PTX097","DNT","C7H10N2OS","PARC-DNT based on ECVAM DNT List, Mundy et al 2015, OECD ZF DNT group ","170.23","51-52-5","DTXSID5021209","KNAHARQHSZJURB-UHFFFAOYSA-N","CCCC1=CC(=O)NC(=S)N1",,,,"not assessed","0.007062",,"COMPTOX (OPERA)","0.00257",,"1.323","COMPTOX",,"2.68E-8","COMPTOX",,,,,,,,,,,,,"1.25","8.05",,"0.817078834199974","0.182921165800026",,,,,"UFZ; Sirius T3","-0.33",,,,,"-0.33","PP-LFER, Ulrich, N., Endo, S., Brown, T.N., Watanabe, N., Bronner, G., Abraham, M.H., Goss, K.-U., UFZ-LSER database v 3.2.1 [Internet], Leipzig, Germany, Helmholtz Centre for Environmental Research-UFZ. 2017 [accessed on 11.08.2023]. Available from http://www.ufz.de/lserd ","-0.19",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.268120630980534","LSERD, eq. 1 (?mw=1)","1.31",,"-0.84","-0.918120630980534","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,"4.182576514","712"," Baseline x0.12fold","No","Visual","Water","yes","Alkaline pH","HCl 1N","/","HEPES 10 mM",,,,,,,,,,,"Propylthiouracil","DB00550","Propylthiouracil binds to thyroid peroxidase and thereby inhibits the conversion of iodide to iodine. Thyroid peroxidase normally converts iodide to iodine (via hydrogen peroxide as a cofactor) and also catalyzes the incorporation of the resulting iodide molecule onto both the 3 and/or 5 positions of the phenol rings of tyrosines found in thyroglobulin. Thyroglobulin is degraded to produce thyroxine (T4) and tri-iodothyronine (T3), which are the main hormones produced by the thyroid gland. Therefore propylthiouracil effectively inhibits the production of new thyroid hormones.",,,,,, +"Methimazole","Methimazole","PTX098","DNT","C4H6N2S","OECD ZF DNT group","114.17","60-56-0","DTXSID4020820","PMRYVIKBURPHAH-UHFFFAOYSA-N","CN1C=CNC1=S",,,,"not assessed","2.47E-5",,"COMPTOX (OPERA)","0.436516",,"1.203","COMPTOX",,"9.7E-9","COMPTOX",,,,,,,,,,,,,"-0.34","11.6","-1.8","1",,,,,,"ACD pKa/GALAS","-0.34",,,,,"-0.34","experimental PhysPropNCCT","-0.06",,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.06","LSERD, eq. 1 (?mw=1)","1.31",,"-0.89","-0.89","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,"43.21041721","4933.333333"," Baseline x0.16fold","No","Visual","Water","no","/","/","/","/",,,,,,,,,,,"Methimazole","DB00763","Methimazole's primary mechanism of action appears to be interference in an early step in thyroid hormone synthesis involving thyroid peroxidase (TPO), however the exact method through which methimazole inhibits this step is unclear.[A184559] TPO, along with hydrogen peroxide, normally catalyzes the conversion of iodide to iodine and then further catalyzes the incorporation of this iodine onto the 3 and/or 5 positions of the phenol rings of tyrosine residues in thyroglobulin. These thyroglobulin molecules then degrade within thyroid follicular cells to form either thyroxine (T4) or tri-iodothyronine (T3), which are the main hormones produced by the thyroid gland.[A184697] + +Methimazole may directly inhibit TPO, but has been shown in vivo to instead act as a competitive substrate for TPO, thus becoming iodinated itself and interfering with the iodination of thyroglobulin.[A184559] Another proposed theory is that methimazole’s sulfur moiety may interact directly with the iron atom at the centre of TPO’s heme molecule, thus inhibiting its ability to iodinate tyrosine residues.[A184694] Other proposed mechanisms with weaker evidence include methimazole binding directly to thyroglobulin or direct inhibition of thyroglobulin itself.[A184559]",,,,,, +"Azacytidine","Azacytidine","PTX099","DNT","C8H12N4O5","OECD ZF DNT group","244.207","320-67-2","DTXSID9020116","NMUSYJAQQFHJEW-KVTDHHQDSA-N","NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",,,,"not assessed","0.040316",,"COMPTOX (OPERA)","0.054954",,"2.198","COMPTOX",,"1.0E-10","COMPTOX",,,,,,,,,,,,,"-1.99","13.7;15.1","3.0","0.999999498813008","5.01186982438752E-7",,,"9.99999498813019E-15",,"ACD pKa/GALAS","-2.17",,,,,"-2.17","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-1"," @ -1 at logKow < -1 (Gobas 1988)","1.31",,"-1.9741","-1.97410019589651","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,,,,,,,,,,,,,,,,,,,,,"54.59848952","13333.33333"," Baseline x0.02fold","No","Visual","Water","no","/","/","/","/",,,,,,,,,,,"Azacitidine","DB00928","Azacitidine (5-azacytidine) is a chemical analogue of the cytosine nucleoside used in DNA and RNA. Azacitidine may induce antineoplastic activity by inhibition of DNA methyltransferase at low doses and cytotoxicity through incorporation into RNA and DNA at high doses. Covalent binding to DNA methyltransferase results in hypomethylation of DNA and prevents DNA synthesis. As azacitidine is a ribonucleoside, it incoporates into RNA to a larger extent than into DNA. The incorporation into RNA leads to the dissembly of polyribosomes, defective methylation and acceptor function of transfer RNA, and inhibition of the production of protein, resulting in cell death.",,,,,, +"Cytosinearabinoside","Cytosinearabinoside","PTX100","DNT","C9H13N3O5","OECD ZF DNT group","243.219","147-94-4","DTXSID3022877","UHDGCWIWMRVCDJ-CCXZUQQUSA-N","NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O",,,,"not assessed","0.043909",,"COMPTOX (OPERA)","0.069183",,"1.766","COMPTOX",,"1.0E-10","COMPTOX",,,,,,,,,,,,,"-1.94","13.7;15.1","4.2","0.999999498813008","5.01186982438752E-7",,,"9.99999498813019E-15",,"ACD pKa/GALAS",,,,,,"-2.3215","mean of ACD consensus and KOWWIN",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-1"," @ -1 at logKow < -1 (Gobas 1988)","1.31",,"-2.084695","-2.08469519589651","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,"1.507283559","366.6"," Baseline x0fold","No","Visual","Water","no","/","/","/","/",,,,,,,,"-0.72649","0.227757",,"Cytarabine","DB00987","Cytarabine acts through direct DNA damage and incorporation into DNA. Cytarabine is cytotoxic to a wide variety of proliferating mammalian cells in culture. It exhibits cell phase specificity, primarily killing cells undergoing DNA synthesis (S-phase) and under certain conditions blocking the progression of cells from the G1 phase to the S-phase. Although the mechanism of action is not completely understood, it appears that cytarabine acts through the inhibition of DNA polymerase. A limited, but significant, incorporation of cytarabine into both DNA and RNA has also been reported.",,,,,, +"Hydroxyurea","Hydroxyurea","PTX101","DNT","CH4N2O2","OECD ZF DNT group","76.055","127-07-1","DTXSID6025438","VSNHCAURESNICA-UHFFFAOYSA-N","NC(=O)NO",,,,"not assessed","13.1614",,"COMPTOX (OPERA)","12.8825",,"1.195","COMPTOX",,"1.09E-8","COMPTOX",,,,,,,,,,,,,"-1.8",,,"1",,,,,,,"-1.8",,,,,"-1.8","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-1"," @ -1 at logKow < -1 (Gobas 1988)","1.31",,"-1.704","-1.704","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,,,,,,,,,,,,,,,,,,,,,"810.9381369","61675.9"," Baseline x0.5fold","No","Visual","Water","no","/","/","/","/",,,,,,,,,,,"Hydroxyurea","DB01005","Hydroxyurea is converted to a free radical nitroxide (NO) in vivo, and transported by diffusion into cells where it quenches the tyrosyl free radical at the active site of the M2 protein subunit of ribonucleotide reductase, inactivating the enzyme. The entire replicase complex, including ribonucleotide reductase, is inactivated and DNA synthesis is selectively inhibited, producing cell death in S phase and synchronization of the fraction of cells that survive. Repair of DNA damaged by chemicals or irradiation is also inhibited by hydroxyurea, offering potential synergy between hydroxyurea and radiation or alkylating agents. Hydroxyurea also increases the level of fetal hemoglobin, leading to a reduction in the incidence of vasoocclusive crises in sickle cell anemia. Levels of fetal hemoglobin increase in response to activation of soluble guanylyl cyclase (sGC) by hydroxyurea-derived NO.",,,,,, +"Colchicine","Colchicine","PTX102","DNT","C22H25NO6","OECD ZF DNT group","399.443","64-86-8","DTXSID5024845","IAKHMKGGTNLKSZ-INIZCTEOSA-N","[H][C@@]1(CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12)NC(C)=O","NA",,"NA","not assessed","5.25E-4","209.6304825","COMPTOX","0.000537","214.5136","1.24","COMPTOX","8.58E-12","3.51E-10","COMPTOX","NA","NA","NA","NA","NA","Hepatotoxic non-steatotic chemicals","ONTOX_Riskhunt3r","NA","NA, PTX","NA","NA","NA","0.92","14.6","-0.7","1",,,,,,"ACD pKa/GALAS","1.3",,,,,"1.3","experimental PhysPropNCCT","2.41",," (LSERD eq.1)","2.41","LSERD, eq. 1 (?mw=1)","2.56",,"2.27","2.27","682.4958265220599","349.7840484251412","411.2906268661121","790.4965884764857","855.6969814930172","5016.028553153097","855.6969814930172","NA",,"NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA","NA",,,,,,"NA","NA","10.68154071","4266.666667"," Baseline x1.69fold","No","Visual","Water","no","/","/","/","/",,,,,,,,,,,,,,,,,,, +"Aspartame","Aspartame","PTX103","DNT","C14H18N2O5","OECD ZF DNT group","294.307","22839-47-0","DTXSID0020107","IAOZJIPTCAWIRG-QWRGUYRKSA-N","COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O",,,,,"0.0106719","0.0031408148733","COMPTOX (OPERA)","0.18620871366628675","0.05480252789298385","1.345","COMPTOX",,"5.06511E-11","COMPTOX",,,,,,,,,,,,,"-1.64","2.43;11.11","7.76","0.0","0.31","0","0.69",,,"ACD pKa/GALAS",,,"0.225615","0.07, 1.108, 0.929, -1.20454","EPISUITE, ACD/Labs, ACD/Labs Consensus, OPERA (COMPTOX)","0.225615",,,,,"-1.0","@ -1 at logKow < -1 (Gobas 1988)",,,,,"165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"-1.43572856943933","-0.48148606","MFR|BR|ISI|%SiB|BD|IBI|#AE|#ABE|#NS|NSP|NSD|%SiNS|NS-ISI|NSDsd|#SiNS|r|MI","Aspartame","DB00168","180 to 200 times sweeter than sucrose, it is metabolized as a protein and its subsequent amino-acids used up in there respective mechanisms.",,,,,"Tox21", +"5-Fluorouracil","5-Fluorouracil","PTX104","DNT","C4H3FN2O2","OECD ZF DNT group","130.078","51-21-8","DTXSID2020634","GHASVSINZRGABV-UHFFFAOYSA-N","FC1=CNC(=O)NC1=O",,,,"Soluble","0.0891197","0.0115925123366","COMPTOX (OPERA)","1.4791083881682074","0.19239946091614407","1.469","COMPTOX",,"1.51587E-8","COMPTOX",,,,,,,,,,,,,"-1.84","7.8",,"0.72","0.28","0","0.0",,,"ACD pKa/GALAS","-0.89","PhysPropNCCT (COMPTOX)","-0.76259125","-0.572, -0.779, -0.81, -0.889365","ACD/Labs Consensus, ACD/Labs, EPISUITE, OPERA (COMPTOX)","-0.89",,,,,"-1.0","fixed @ -1 at logKow < -1 (Gobas 1988)",,,,,"165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,"no cytotoxicity","5.19E-05",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Fluorouracil","DB00544","The precise mechanism of action has not been fully determined, but the main mechanism of fluorouracil is thought to be the binding of the deoxyribonucleotide of the drug (FdUMP) and the folate cofactor, N5–10-methylenetetrahydrofolate, to thymidylate synthase (TS) to form a covalently bound ternary complex. This results in the inhibition of the formation of thymidylate from uracil, which leads to the inhibition of DNA and RNA synthesis and cell death. Fluorouracil can also be incorporated into RNA in place of uridine triphosphate (UTP), producing a fraudulent RNA and interfering with RNA processing and protein synthesis.",,,,,"Tox21", +"Methotrexate","Methotrexate","PTX105","DNT","C20H22N8O5","OECD ZF DNT group","454.447","59-05-2","DTXSID4020822","FBOZXECLQNJBKD-ZDUSSCGKSA-N","CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O",,,,"not assessed","1.89E-4",,"COMPTOX (OPERA)","0.014454",,"1.645","COMPTOX",,"1.45E-11","COMPTOX",,,,,,,,,,,,,"-4.9","3.2;4.9;14.4","1.2;5.6","0","0.98",,,"0.02",,"ACD pKa/GALAS","-1.85",,,,,"-1.85","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-1"," @ -1 at logKow < -1 (Gobas 1988)","1.31",,"-1.7405","-2.7405","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,"no cytotoxicity","1.51E-5",,,,,,,,,,,,"Methotrexate hydrate","133073-73-1","472.5",,"Use MW of hydrate to convert from molar to mg/L concentrations for expsoure solutions.",,,"0.568383112","258.3"," Baseline x0fold","No","Visual","Water","yes",,,,,,,,,,,,,,,"Methotrexate","DB00563","Methotrexate enters tissues and is converted to a methotrexate polyglutamate by folylpolyglutamate.[A180322] + +Methotrexate's mechanism of action is due to its inhibition of enzymes responsible for nucleotide synthesis including dihydrofolate reductase, thymidylate synthase, aminoimidazole caboxamide ribonucleotide transformylase (AICART), and amido phosphoribosyltransferase.[A180322] Inhibtion of nucleotide synthesis prevents cell division. + +In rheumatoid arthritis, methotrexate polyglutamates inhibit AICART more than methotrexate.[A180322] This inhibition leads to accumulation of AICART ribonucleotide, which inhibits adenosine deaminase, leading to an accumulation of adenosine triphosphate and adenosine in the extracellular space, stimulating adenosine receptors, leading to anti-inflammatory action.[A180322]",,,,,, +"Bromodeoxyuridine","Bromodeoxyuridine","PTX106","DNT","C9H11BrN2O5","OECD ZF DNT group","307.1","59-14-3","DTXSID7033105","WOVKYSAHUYNSMH-RRKCRQDMSA-N","OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(Br)C(=O)NC1=O",,,,"not assessed","0.009635",,"COMPTOX (OPERA)","0.011482",,"1.786","COMPTOX",,"1.82E-11","COMPTOX",,,,,,,,,,,,,"-1.02","7.87;14.6",,"0.746912909501704","0.253087074529582",,,"1.59687151017444E-8",,"UFZ; Sirius T3 + ACD pKa/GALAS","-0.29",,,,,"-0.29","experimental PhysPropNCCT",,,"fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)","-0.285158044351163","Kow-QSAR (?mw=1)","1.31",,"-0.6017","-0.713958044351163","165958.69074375613","33113.11214825911","58884.3655355589","70794.5784384138","31188.895840939367","143218.78992735434","165958.69074375613",,,,,,,,,,,,,,,,,,,,,,,,,,"10.85422772","3333.333333"," Baseline x0.04fold","No","Visual","Water","yes","/","/","/","HEPES 10 mM",,,,,,,,,,,"Broxuridine","DB12028",,,,,,, +"Perchloric acid","Perchloric acid","PTX116","EDC","ClHO4","PTX","100.45","7601-90-3","DTXSID8047004","VLTRZXGMWDSKGL-UHFFFAOYSA-N","O[Cl](=O)(=O)=O",,,,"Soluble",,,"COMPTOX (OPERA)",,,,"COMPTOX",,,"COMPTOX",,,,,,"Thyroid hormone synthesis disruption",,"Inhibition of sodium iodine symporter (NIS)","De Groef, B.; Decallonne, B. R.; Van der Geyten, S.; Darras, V. M.; Bouillon, R. Perchlorate versus other environmental sodium/ iodide symporter inhibitors: potential thyroid-related health effects. Eur. J. Endocrinol. 2006, 155, 17–25.","Reduced thyroid hormone level",,,,,,,,,,,,,,,"-4.63","-4.63","EPISUITE (COMPTOX)","-4.63",,,"-4.5563","Kow QSAR",,,"-2.8672999999999997",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"inorganic: do not tested","inorganic: do not tested",,,,,,,,,,,,,,,,,,,,,,,,,,,, +"Tiratricol","Tiratricol","PTX118","EDC","C14H9I3O4","NICEATM, JRC, PTX (AT,(Watchfrog)","621.935","51-24-1","DTXSID2045232","UOWZUVNAGUAEQC-UHFFFAOYSA-N","OC(=O)CC1=CC(I)=C(OC2=CC(I)=C(O)C=C2)C(I)=C1",,,,"Out of QSAR applicability domain","8.66349E-5","5.3881276531500004E-5","COMPTOX (OPERA)","0.007585775750291836","0.004717859441257753","2.851","COMPTOX",,"1.167E-9","COMPTOX",,,,,,"Thyroid hormone antagonism",,"Thyroid hormone analogue","Wikipedia",,,,"2.2",,,"0.0","1.0","0.0","0.0",,,"ACD/GALAS",,,"5.276","5.276, 5.67, 4.81956, 5.474","ACD/Labs Consensus, EPISUITE, OPERA, ACD/Labs (COMPTOX)","5.276",,,"5.44876","Kow QSAR","4.448759999999999","klipW (?mw = 1)","4.16596",,,,"6.542256991735828","7.447607832500643","34.6219670855429","17.640236363698108","40.85107786702262","294.40756140912737",,,,,,,,,,,,,,,,,,,,,,,,,,,"0.082","51",,,"Visual","DMSO","yes","Acid pH","NaOH 1 N",,,,,,,,,,,,,"Tiratricol","DB03604",,"Dlipw>4",,,,,"82" +"Flutamide","Flutamide","PTX119","EDC","C11H11F3N2O3","NICEATM, JRC, PTX (AT, Watchfrog), ECVAM Hepatotoxicants","276.215","13311-84-7","DTXSID7032004","MKXKFYHWDHIYRV-UHFFFAOYSA-N","CC(C)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F","N+",,,"Soluble","8.91076E-5","2.4612855734E-5","COMPTOX (OPERA)","1.3182567385564074E-4","3.6412228504035805E-5","1.371","COMPTOX",,"8.03811E-9","COMPTOX",,,,,,"Anti-androgenic",,"Binding to androgen receptor","Wikipedia",,,,"3.72","12.29",,"1.0","0.0","0.0","0.0",,,"ACD pKa/GALAS","3.35","PhysPropNCCT (COMPTOX)","3.14","3.34986, 3.51, 3.14, 3.716","OPERA, EPISUITE, ACD/Labs Consensus, ACD/Labs (COMPTOX)","3.35",,,"3.42","LSER","3.57","Escher et al. 2017","3.14","LSERD",,,"48.49533904983417","39.13812356122128","87.13671698247568","90.84478470267742","151.57933589956102","999.3554839637104",,,,,,,"6.80E-05","not active",,,,,,,,,,,,,,,,,,,,"to be tested",,,"Visual",,,,,,,,,,,,,,,,,"Flutamide","DB00499","Flutamide is a nonsteroidal antiandrogen that blocks the action of both endogenous and exogenous testosterone by binding to the androgen receptor. In addition Flutamide is a potent inhibitor of testosterone-stimulated prostatic DNA synthesis. Moreover, it is capable of inhibiting prostatic nuclear uptake of androgen.",,,,,"Tox21", +"Estrone","Estrone","PTX120","EDC","C18H22O2","NICEATM, JRC, PTX (AT, Watchfrog)","270.372","53-16-7","DTXSID4022367","DNXHEGUUPJUMQT-CBZIJGRNSA-N","[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3",,,,,"2.6559E-5","7.180809948E-6","COMPTOX (OPERA)","1.9054607179632484E-5","5.151832252371594E-6","1.148","COMPTOX",,"1.04783E-9","COMPTOX",,,,,,"Estrogen receptor agonist",,,,,,,"3.69","9.92",,"1.0","0.0","0.0","0.0",,,"ACD pKa/GALAS","3.13","PhysPropNCCT, Yalkowsky et al. Chemosphere 2002, 48, 487–509 (COMPTOX)","3.376","3.13238, 3.43, 3.688, 3.376","OPERA, EPISUITE, ACD/Labs, ACD/Labs Consensus (COMPTOX)","3.13",,,"3.5","LSER","3.5933564245778333","Endo et al. 2011a","2.69","Endo et al. 2011b",,,"45.98086527895776","37.44964729722645","84.80795853296733","86.97236826110056","146.3878515266303","967.4147830605516",,,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,,"to be tested",,,"Visual",,,,,,,,,,,,,,,,,"Estrone","DB00655","Estrogens enter the cells of responsive tissues (e.g. female organs, breasts, hypothalamus, pituitary) where they interact with estrogen receptors. Hormone-bound estrogen receptors dimerize, translocate to the nucleus of cells and bind to estrogen response elements (ERE) of genes. Binding to ERE alters the transcription rate of affected genes. Estrogens increase the hepatic synthesis of sex hormone binding globulin (SHBG), thyroid-binding globulin (TBG), and other serum proteins and suppress follicle-stimulating hormone (FSH) release from the anterior pituitary.",,,,,"Tox21", +"Metyrapone","Metyrapone","PTX128","EDC","C14H14N2O","NICEATM, JRC, PTX (AT, Watchfrog)","226.279","54-36-4","DTXSID1023314","FJLBFSROUSIWMA-UHFFFAOYSA-N","CC(C)(C(=O)C1=CN=CC=C1)C1=CN=CC=C1",,,,"Soluble","2.49366E-4","5.6426289114E-5","COMPTOX (OPERA)","0.01","0.0022627899999999998","1.127","COMPTOX",,"1.01694E-8","COMPTOX",,,,,,"Inhibition of cortisol steroidogenesis",,"Inhibition of 11beta-hydroxylase","https://en.wikipedia.org/wiki/Metyrapone",,,,"1.19",,,"1.0","0.0","0.0","0.0",,,"ACD/GALAS",,,"1.713","1.88, 1.188, 1.713, 2.53848","EPISUITE, ACD/Labs, ACD/Labs Consensus, OPERA (COMPTOX)","1.713",,,"1.85013","Kow QSAR","1.8501299999999998","klipW (?mw = 1)","1.6362299999999999",,,,"2445.5204565205154","1006.6845421947048","1027.2210887215185","2245.922158719233","1972.9485500457372","10927.516728341006",,,,,,,,,,,,,,,,,,,,,,,,,,,,"1000",,,"Visual","Visual","yes","Acid pH","NaOH 1 N",,,,,,,,,,,,,"Metyrapone","DB01011","The pharmacological effect of Metopirone is to reduce cortisol and corticosterone production by inhibiting the 11-ß-hydroxylation reaction in the adrenal cortex. Removal of the strong inhibitory feedback mechanism exerted by cortisol results in an increase in adrenocorticotropic hormone (ACTH) production by the pituitary. With continued blockade of the enzymatic steps leading to production of cortisol and corticosterone, there is a marked increase in adrenocortical secretion of their immediate precursors, 11-desoxycortisol and desoxycorticosterone, which are weak suppressors of ACTH release, and a corresponding elevation of these steroids in the plasma and of their metabolites in the urine. These metabolites are readily determined by measuring urinary 17-hydroxycorticosteroids (17-OHCS) or 17-ketogenic steroids (17-KGS). Because of these actions, metopirone is used as a diagnostic test, with urinary 17-OHCS measured as an index of pituitary ACTH responsiveness. Metopirone may also suppress biosynthesis of aldosterone, resulting in a mild natriuresis.",,,,,, +"Aldosterone","Aldosterone","PTX130","EDC","C21H28O5","NICEATM, JRC, PTX (AT, Watchfrog)","360.45","52-39-1","DTXSID7022419","PQSUYGKTWSAVDQ-ZVIOFETBSA-N","[H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O",,,,,"1.41854E-4","5.113127429999999E-5","COMPTOX (OPERA)","0.001174897554939529","4.234918236779532E-4","1.293","COMPTOX",,"5.27287E-11","COMPTOX",,,,,,"Mineral corticosteroid hormone",,"Binding to mineral corticosteroid receptors","https://en.wikipedia.org/wiki/Aldosterone",,,,"0.73",,,"1.0","0.0","0.0","0.0",,,"ACD/GALAS",,,"1.072","0.5, 1.072, 0.725, 1.55172","EPISUITE, ACD/Labs Consensus, ACD/Labs, OPERA (COMPTOX)","1.072",,,"1.2027200000000002","Kow QSAR","1.2027200000000002","klipW (?mw = 1)","1.18112",,,,"10698.113471317822","3417.9806519872245","3482.103596903042","7512.713029803447","5183.671122902676","26887.91459504707",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Visual",,,,,,,,,,,,,,,,,"Aldosterone","DB04630",,,,,,, +"Iopanoic acid","Iopanoic acid","PTX131","EDC","C11H12I3NO2","NICEATM, JRC, PTX (AT, Watchfrog)","570.935","96-83-3","DTXSID6023159","OIRFJRBSRORBCM-UHFFFAOYSA-N","CCC(CC1=C(I)C=C(I)C(N)=C1I)C(O)=O",,,,"Out of QSAR applicability domain","2.0951E-4","1.1961659184999999E-4","COMPTOX (OPERA)","0.020892961308540396","0.01192852286469151","2.768","COMPTOX",,"5.08335E-10","COMPTOX",,,,,,"Inhibitors of thyroid hormone release from thyroid gland",,"Inhibition 5'deiodinase enzymes","https://en.wikipedia.org/wiki/Iopanoic_acid","Thyroxine (T4) in serum, decreased",,"https://aopwiki.org/events/281","1.42","4.43","0.62","0.0","1.0","0.0","0.0",,,"ACD/GALAS",,,"3.998","4.187, 5.78, 3.998, 3.59884","ACD/Labs, EPISUITE, ACD/Labs Consensus, OPERA (COMPTOX)","3.998",,,"5.14","LSER","4.14","klipW (?mw = 1)","3.25858",,,,"13.225131530409483","13.341356829031069","46.862517702578316","31.376175101187496","64.75599785392116","452.313968531603",,,,,,,,,,,,,,,,,,,,,,,,,,,"0.13","73.9",,,"Visual","DMSO","/",,,,,,,,,,,,,,,"Iopanoic acid","DB08946",,"Dlipw>4",,,,,"130" +"Dutasteride","Dutasteride","PTX135","EDC","C27H30F6N2O2","NICEATM, JRC, PTX (AT, Watchfrog)","528.539","164656-23-9","DTXSID8046452","JWJOTENAMICLJG-QWBYCMEYSA-N","[H][C@@]12CC[C@H](C(=O)NC3=CC(=CC=C3C(F)(F)F)C(F)(F)F)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])NC(=O)C=C[C@]12C",,,,,"2.98159E-8","1.57588659701E-8","COMPTOX (OPERA)","2.8840315031266057E-8","1.524323126631033E-8","1.36","COMPTOX",,"5.70458E-8","COMPTOX",,,,,,"Anti-androgenic",,"5?-reductase inhibitor","https://en.wikipedia.org/wiki/Dutasteride","Dehydrotestosterone (DHT) level, decrease",,"https://aopwiki.org/events/1613","5.61",,,"1.0","0.0","0.0","0.0",,,"ACD/GALAS",,,"4.994","4.994, 4.99, 5.609, 5.49412","ACD/Labs Consensus, EPISUITE, ACD/Labs, OPERA (COMPTOX)","4.994",,,"5.16394","Kow QSAR","5.163939999999999","klipW (?mw = 1)","3.9657399999999994",,,,"1.2814433155652014","1.9300528441648204","18.587354387353816","4.647384444434893","14.05292990383442","108.88805491415546",,,,,,,,,,,,,,,,,,,,,,,,,,,"0.012","6.55",,,"Visual","DMSO","/",,,,,,,,,,,,,,,"Dutasteride","DB01126","The 5α-reductase is a nuclear-bound steroid intracellular enzyme primarily located in the prostatic stromal cell that converts the androgen testosterone into the more active metabolite, 5α-dihydrotestosterone (DHT).[A2132] DHT is considered to be the primary androgen playing a role in the initial development and subsequent enlargement of the prostate gland. It serves as the hormonal mediator for the hyperplasia upon accumulation within the prostate gland.[A178270] DHT displays a higher affinity towards androgen receptors in the prostate gland compared to testosterone[T28] and by acting on the androgen receptors, DHT modulates genes that are responsible for cell proliferation.[A178279] Responsible for the synthesis of approximately one-third of circulating DHT, type I 5α-reductase is predominant in the sebaceous glands of most regions of skin, including the scalp, and liver. The type II 5a-reductase isozyme is primarily found in the prostate, seminal vesicles, epididymides, and hair follicles as well as liver, and is responsible for two-thirds of circulating DHT.[L10568] Due to its dual inhibition of both isoenzymes of 5α-reductase, dutasteride causes a near-complete suppression of DHT.[A178348] Compared to a 70% reduction of serum DHT levels caused by [finasteride], a near-complete suppression of serum DHT-more than 90% is seen with dutasteride.[A178378] + +By forming a stable complex with both type II and type II 5α-reductase, dutasteride inhibits its enzymatic action of converting testosterone to 5α-dihydrotestosterone (DHT), which is the androgen primarily responsible for the initial development and subsequent enlargement of the prostate gland. It is proposed that DHT is the principal androgen responsible for prostatic growth in later life-normal masculinization of the external genitalia and maturation of the prostate gland during development-thus reducing the serum DHT levels results in reduced prostatic volume and increased epithelial apoptosis.[A178375] Dutasteride is a competitive and specific inhibitor of both Type I and Type II 5α-reductase isoenzymes and when evaluated under _in vitro_ and _in vivo_ conditions, the dissociation of the drug from the drug-enzyme complex is reported to be extremely slow.[L10568] Dutasteride does not bind to the human androgen receptor.[L10568]","Dlipw>4",,,,,"12" +"Lithium (cation)","Lithium cation","PTX139","Cardiotoxicants","Li","ONTOX","6.94","17341-24-1","DTXSID10169612","HBBGRARXTFLTSG-UHFFFAOYSA-N","[Li+]",,,,"Soluble",,,"COMPTOX (OPERA)",,,,"COMPTOX",,,"COMPTOX",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"Kow QSAR",,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,"inorganic: not tested","inorganic: not tested",,,,,,,,,,,,,,,,,,,,,,,,,,,, +"Naproxen","Naproxen","PTX141","Cardiotoxicants","C14H14O3","ONTOX","230.263","22204-53-1","DTXSID4040686","CMWTZPSULFXXJA-VIFPVBQESA-N","COC1=CC2=CC=C(C=C2C=C1)[C@H](C)C(O)=O",,,,,"5.81763E-5","1.33958493669E-5","COMPTOX (OPERA)","0.1548816618912481","0.03566351611206446","1.212","COMPTOX",,"1.0624E-9","COMPTOX",,,,,,"Inhibition of prostaglandin synthesis",,"COX1 and COX2 inhibition","https://en.wikipedia.org/wiki/Naproxen","Decreased prostaglandin concentration",,,"0.47","4.19",,"0.0","1.0","0.0","0.0",,,"Sirius T3","3.18","PhysPropNCCT (COMPTOX)","2.981","2.981, 3.1, 2.998, 3.18037","ACD/Labs Consensus, EPISUITE, ACD/Labs, OPERA (COMPTOX)","3.18",,,"3.63","LSER","2.17","Henneberger et al. 2019","5.21","Henneberger et al. 2019",,,"1179.5055805840066","550.3006173234572","599.9881417742339","1236.8014906322435","1224.1651170817488","7003.57848665262",,,,,,,"4.11E-04","not active",,,,,,,,,,,,,,,,,,,"need to be tested","need to be tested",,,,,,,,,,,,,,,,,,,,"Naproxen","DB00788","As with other non-selective NSAIDs, naproxen exerts it's clinical effects by blocking COX-1 and COX-2 enzymes leading to decreased prostaglandin synthesis.[A178975] Although both enzymes contribute to prostaglandin production, they have unique functional differences.[A178975] The COX-1 enzymes is constitutively active and can be found in normal tissues such as the stomach lining, while the COX-2 enzyme is inducible and produces prostaglandins that mediate pain, fever and inflammation.[A178990] The COX-2 enzyme mediates the desired antipyretic, analgesic and anti-inflammatory properties offered by Naproxen, while undesired adverse effects such as gastrointestinal upset and renal toxicities are linked to the COX-1 enzyme.[A178990]",,,,,"Neale et al. 2020", +"Sorafenib","Sorafenib","PTX144","Cardiotoxicants","C21H16ClF3N4O3","Toxicol Appl Pharmacol. 2017 May 01; 322: 60–74. doi:10.1016/j.taap.2017.02.020, PTX (CW, KIT)","464.83","284461-73-0","DTXSID7041128","MLDQJTXFUGDVEO-UHFFFAOYSA-N","CNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1",,,,"Soluble","2.11209E-6","9.817627946999997E-7","COMPTOX (OPERA)","3.3884415613920274E-7","1.575049290981856E-7","1.49","COMPTOX",,"1.01052E-10","COMPTOX",,,,,,"VEGFR antagonist",,,"Gotink, K. J. & Verheul, H. M. W. 2010. Anti-angiogenic tyrosine kinase inhibitors: what is their mechanism of action? Angiogenesis, 13(1-14.",,,,"5.16",,"2.17","1.0","0.0","0.0","0.0",,,"ACD/GALAS",,,"4.264","5.35796, 4.264, 5.158, 5.3","OPERA, ACD/Labs Consensus, ACD/Labs, EPISUITE (COMPTOX)","4.264",,,"4.426640000000001","Kow QSAR","4.42664","klipW (?mw = 1)","3.44744",,,,"6.880601408412176","7.765245668067936","35.355375433332085","18.383220650983212","42.221852089061535","303.605363815654",,,,,,,,,,,,,,,,,,,,,,,,,,,"0.042","19.6",,,"Visual","DMSO","/",,,,"HEPES 10mM",,,,,,,,,,,"Sorafenib","DB00398","Sorafenib interacts with multiple intracellular (CRAF, BRAF and mutant BRAF) and cell surface kinases (KIT, FLT-3, VEGFR-2, VEGFR-3, and PDGFR-ß). Several of these kinases are thought to be involved in angiogenesis, thus sorafenib reduces blood flow to the tumor. Sorafenib is unique in targeting the Raf/Mek/Erk pathway. By inhibiting these kinases, genetic transcription involving cell proliferation and angiogenesis is inhibited.","Dlipw>4",,,,,"42" +"Clomipramine","Clomipramine","PTX145","Cardiotoxicants","C19H23ClN2","Toxicol Appl Pharmacol. 2017 May 01; 322: 60–74. doi:10.1016/j.taap.2017.02.020, Carsten Weiss (KIT)","314.86","303-49-1","DTXSID6022844","GDLIGKIOYRNHDA-UHFFFAOYSA-N","CN(C)CCCN1C2=CC=CC=C2CCC2=CC=C(Cl)C=C12",,,,"Soluble","2.29722E-5","7.233026892E-6","COMPTOX (OPERA)","4.7863009232263854E-4","1.5070147086870597E-4","1.101","COMPTOX",,"3.96215E-6","COMPTOX",,,,,,,,,,,,,"3.41",,"9.18","0.02","0.0","0.98","0.0",,,"ACD/GALAS","5.19","PhysPropNCCT (COMPTOX)","5.294","5.294, 5.18904, 5.65, 5.395","ACD/Labs Consensus, OPERA, EPISUITE, ACD/Labs (COMPTOX)","5.19",,,"5.35","LSER","4.421882007306124","klipW (?mw = 1)","4.104900000000001",,,,"6.955635458567089","7.835320287742721","35.51565860296902","18.54708123200615","42.52266345867728","305.62105290158286",,,,,,,,,,,,,,,,,,,,,,,,,,,"0.082","26",,,"Visual","DMSO","/",,,,,,,,,,,,,,,"Clomipramine","DB01242","Clomipramine is a strong, but not completely selective serotonin reuptake inhibitor (SRI), as the active main metabolite desmethyclomipramine acts preferably as an inhibitor of noradrenaline reuptake. α1-receptor blockage and β-down-regulation have been noted and most likely play a role in the short term effects of clomipramine. A blockade of sodium-channels and NDMA-receptors might, as with other tricyclics, account for its effect in chronic pain, in particular the neuropathic type.","Dlipw>4",,,,,"82" +"Lenvatinib","Lenvatinib","PTX146","Cardiotoxicants","C21H19ClN4O4","Toxicol Appl Pharmacol. 2017 May 01; 322: 60–74. doi:10.1016/j.taap.2017.02.020, Carsten Weiss (KIT)","426.86","417716-92-8","DTXSID50194605","WOSKHXYHFSIKNG-UHFFFAOYSA-N","COC1=CC2=NC=CC(OC3=CC(Cl)=C(NC(=O)NC4CC4)C=C3)=C2C=C1C(N)=O",,,,"Out of QSAR applicability domain","1.08833E-6","4.6456454380000005E-7","COMPTOX (OPERA)","7.244359600749906E-8","3.0923273391761046E-8","1.46","COMPTOX",,"1.67846E-11","COMPTOX",,,,,,,,"Inhibition of various kinases (including VEGFR)","https://en.wikipedia.org/wiki/Lenvatinib","Hypertension (medical side effect)",,,"3.39",,,"1.0","0.0","0.0","0.0",,,"ACD/GALAS",,,"2.906","3.392, 2.906, 2.27584, 3.11","ACD/Labs, ACD/Labs Consensus, OPERA, EPISUITE (COMPTOX)","2.906",,,"3.05506","Kow QSAR","3.0550599999999997","klipW (?mw = 1)","2.48326",,,,"156.85219477534886","103.4786609121995","164.7232401539296","237.35664791528748","326.829402514104","2045.237561042588",,,,,,,,,,,,,,,,,,,,,,,,,,,"0.073","31.5",,,"Visual","DMSO","/",,,,,,,,,,,,,,,"Lenvatinib","DB09078","Lenvatinib is a receptor tyrosine kinase (RTK) inhibitor that inhibits the kinase activities of vascular endothelial growth factor (VEGF) receptors VEGFR1 (FLT1), VEGFR2 (KDR), and VEGFR3 (FLT4). Lenvatinib also inhibits other RTKs that have been implicated in pathogenic angiogenesis, tumor growth, and cancer progression in addition to their normal cellular functions, including fibroblast growth factor (FGF) receptors FGFR1, 2, 3, and 4; the platelet derived growth factor receptor alpha (PDGFRα), KIT, and RET.",,,,,,"73" +"Nadolol","Nadolol","PTX147","Cardiotoxicants","C17H27NO4","PREDICT_IV","309.406","42200-33-9","DTXSID3023342","VWPOSFSPZNDTMJ-UHFFFAOYSA-N","CC(C)(C)NCC(O)COC1=CC=CC2=C1CC(O)C(O)C2",,,,"Out of QSAR applicability domain","0.043528","0.013467824367999998","COMPTOX (OPERA)","1.3803842646028848","0.42709917377372014","1.115","COMPTOX",,"1.03854E-8","COMPTOX",,,,,,"Beta blocker",,"Inhibition of beta receptors",,,"Decrease in heart rate and blood pressure","https://en.wikipedia.org/wiki/Nadolol","-0.81",,"9.76","0.01","0.0","0.99","0.0",,,"Sirius T3","0.81","PhysPropNCCT (COMPTOX)","1.239","0.810236, 1.288, 1.239","OPERA, ACD/Labs, ACD/Labs Consensus (COMPTOX)","0.81",,,"0.1","LSER","-0.8625735020593762","Kow QSAR (?mw = 1)","1.31","fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)",,,"1621810.09735893","218776.16239495523","1238472.3685674146","457088.1896148752","138675.58288718885","575439.937337157",,,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,"need to be tested","need to be tested",,,,,,,,,,,,,,,,,,,,"Nadolol","DB01203","Although nadolol is described as a non selective beta blocker, it does not interact with beta 3 adrenal receptors.[A182402] Antagonism of beta-1 and beta-2 adrenoceptors in the heart inhibits cyclic AMP and its signalling pathway, decreasing the strength and speed of contractions as well as the speed of relaxation and conduction.[A34177] Antagonism of beta-2 adrenoceptors in the smooth muscle cells of the vasculature inhibits their relaxation, leading to an increase in peripheral vascular resistance and reducing the risk of severe hypotension.[A34177] The increase in peripheral vascular resistance may contribute to the decrease in insulin sensitivity associated with nadolol use.[A182441] Antagonism of beta-1 adrenoceptors in the juxtaglomerular apparatus of the kidney inhibits the release of renin, and therefore angiotensin II mediated vasoconstriction, aldosterone mediated water retention, and the release of epinephrine.[A34177] Antagonism of beta-2 adrenoceptors in the liver and skeletal muscle inhibits glycogenolysis, in the lungs prevents bronchodilation, and in the pancrease inhibits insulin release.[A34177]",,,,,"Tox21", +"Droperidol","Droperidol","PTX151","Cardiotoxicants","C22H22FN3O2","Toxicol Appl Pharmacol. 2017 May 01; 322: 60–74. doi:10.1016/j.taap.2017.02.020, Carsten Weiss (KIT)","379.435","548-73-2","DTXSID6022973","RMEDXOLNCUSCGS-UHFFFAOYSA-N","FC1=CC=C(C=C1)C(=O)CCCN1CCC(=CC1)N1C(=O)NC2=CC=CC=C12",,,,"Soluble","2.10089E-5","7.9715119715E-6","COMPTOX (OPERA)","5.7543993733715664E-5","2.18342052623524E-5","1.314","COMPTOX",,"1.76191E-10","COMPTOX",,,,,,"Antidopaminergic drug","https://en.wikipedia.org/wiki/Droperidol",,,,,,"3.11","12.49","8.01","0.2","0.0","0.8","0.0",,,"ACD/GALAS","3.5","PhysPropNCCT (COMPTOX)","3.739","3.739, 3.512, 3.46, 3.49341","ACD/Labs Consensus, ACD/Labs, EPISUITE, OPERA (COMPTOX)","3.5",,,"3.6550000000000002","Kow QSAR","3.1021580313422192","klipW (?mw = 1)","2.905",,,,"140.88460833785456","94.67393192994979","154.89630488484477","217.39622307280828","304.6502898735987","1915.563481741073",,,,,,,,,,,,,,,,,,,,,,,,,,,"need to be tested","need to be tested",,,,,,,,,,,,,,,,,,,,"Droperidol","DB00450","The exact mechanism of action is unknown, however, droperidol causes a CNS depression at subcortical levels of the brain, midbrain, and brainstem reticular formation. It may antagonize the actions of glutamic acid within the extrapyramidal system. It may also inhibit cathecolamine receptors and the reuptake of neurotransmiters and has strong central antidopaminergic action and weak central anticholinergic action. It can also produce ganglionic blockade and reduced affective response. The main actions seem to stem from its potent Dopamine(2) receptor antagonism with minor antagonistic effects on alpha-1 adrenergic receptors as well.",,,,,, +"Hydroxyzine","Hydroxyzine","PTX153","Cardiotoxicants","C21H27ClN2O2","Toxicol Appl Pharmacol. 2017 May 01; 322: 60–74. doi:10.1016/j.taap.2017.02.020, Carsten Weiss (KIT)","374.91","68-88-2","DTXSID8023137","ZQDWXGKKHFNSQK-UHFFFAOYSA-N","OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1",,,,"Soluble","2.31756E-5","8.688764196E-6","COMPTOX (OPERA)","0.012882495516931342","0.0048297763942527295","1.169","COMPTOX",,"4.9077E-9","COMPTOX",,,,,,"Histamine H1 receptor antagonism",,"5HT 2A receptor binding (also binds to other receptors)","https://en.wikipedia.org/wiki/Hydroxyzine"," Decrease, histaminergic neuron excitation",,"https://aopwiki.org/aops/99","1.95","14.85",,"0.69","0.0","0.31","0.0",,,"ACD/GALAS",,,"2.732","2.36, 2.028, 2.732, 2.98747","EPISUITE, ACD/Labs, ACD/Labs Consensus, OPERA (COMPTOX)","2.732",,,"3.31","LSER","3.1679352647194285","klipW (?mw = 1)","2.3597200000000003",,,,"121.26740603918887","83.6167113897377","142.3068866581862","192.29696752497964","276.17092112300526","1748.103330007543",,,,,,,,,,,,,,,,,,,,,,,,,,,"0.55","207.1",,,"Visual","DMSO","/",,,,"HEPES 10mM",,,,,,,,,,,"Hydroxyzine","DB00557","The H1 histamine receptor is responsible for mediating hypersensitivity and allergic reactions. Exposure to an allergen results in degranulation of mast cells and basophils, which then release histamine and other inflammatory mediators. Histamine binds to, and activates, H1 receptors, which results in the further release of pro-inflammatory cytokines, such as interleukins, from basophils and mast cells. These downstream effects of histamine binding are responsible for a wide variety of allergic symptoms, such as pruritus, rhinorrhea, and watery eyes.[A1495] + +Hydroxyzine is a potent inverse agonist of histamine H1-receptors[A1257] - inverse agonists are agents that are considered to have a negative efficacy, so rather than simply blocking activity at a receptor they actively dampen its activity.[T707] Inverse agonism at these receptors is responsible for hydroxyzine's efficacy in the treatment of histaminic edema, flare, and pruritus. + +Hydroxyzine is not a cortical depressant, so its sedative properties likely occur at the subcortical level of the CNS.[L9677] These sedative properties allow activity as an anxiolytic. Antiemetic efficacy is likely secondary to activity at off-targets.[A189753]",,,,,,"550" +"Dasatinib monohydrate","Dasatinib","PTX156","Cardiotoxicants","C22H26ClN7O2S","Toxicol Appl Pharmacol. 2017 May 01; 322: 60–74. doi:10.1016/j.taap.2017.02.020, Carsten Weiss (KIT)","488.01","302962-49-8","DTXSID4040979","ZBNZXTGUTAYRHI-UHFFFAOYSA-N","CC1=NC(=CC(NC2=NC=C(S2)C(=O)NC2=C(C)C=CC=C2Cl)=N1)N1CCN(CCO)CC1",,,,"Insoluble","1.07484E-4","5.245326684E-5","COMPTOX (OPERA)","3.235936569296281E-5","1.579169405182278E-5","1.441","COMPTOX",,"8.53143E-11","COMPTOX",,,,,,"Tyrosine kinase inhibitor",,"Binding to BCR-ABL1","https://en.wikipedia.org/wiki/Dasatinib",,,,"1.83",,,"0.33","0.0","0.67","0.0",,,"ACD/GALAS",,,"2.586","2.245, 1.1, 2.97862, 2.586","ACD/Labs, EPISUITE, OPERA, ACD/Labs Consensus (COMPTOX)","2.586",,,"2.73186","Kow QSAR","2.330650506763115","klipW (?mw = 1)","2.2560599999999997",,,,"817.8167444506965","406.31848868811403","464.88383355495404","916.5857256483541","963.2487888420266","5601.277561637262",,,,,,,,,,,,,,,,,,,,,,,,,,,"0.048","23.7",,,"Visual","DMSO","/","/",,,,,,,,,,,,,,"Dasatinib","DB01254","Dasatinib, at nanomolar concentrations, inhibits the following kinases: BCR-ABL, SRC family (SRC, LCK, YES, FYN), c-KIT, EPHA2, and PDGFRβ. Based on modeling studies, dasatinib is predicted to bind to multiple conformations of the ABL kinase. In vitro, dasatinib was active in leukemic cell lines representing variants of imatinib mesylate sensitive and resistant disease. Dasatinib inhibited the growth of chronic myeloid leukemia (CML) and acute lymphoblastic leukemia (ALL) cell lines overexpressing BCR-ABL. Under the conditions of the assays, dasatinib was able to overcome imatinib resistance resulting from BCR-ABL kinase domain mutations, activation of alternate signaling pathways involving the SRC family kinases (LYN, HCK), and multi-drug resistance gene overexpression.",,,,,,"48" +"Fluconazole","Fluconazole","PTX157","Cardiotoxicants","C13H12F2N6O","Toxicol Appl Pharmacol. 2017 May 01; 322: 60–74. doi:10.1016/j.taap.2017.02.020, Carsten Weiss (KIT)","306.277","86386-73-4","DTXSID3020627","RFHAOTPXVQNOHP-UHFFFAOYSA-N","OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1",,,,"Soluble","0.0158043","0.004840493591099999","COMPTOX (OPERA)","7.413102413009177E-4","2.2704627677492119E-4","1.444","COMPTOX",,"7.66143E-9","COMPTOX",,,,,," Inhibits the fungal cytochrome P450 enzyme 14?-demethylase",,"Inhibition of CYP2B19 (in humans)","https://en.wikipedia.org/wiki/Fluconazole",,,,"0.5","14.52",,"1.0","0.0","0.0","0.0",,,"ACD pKa/GALAS","0.5","PhysPropNCCT (COMPTOX)","0.698","0.25, 0.698, 0.501414, 0.5","EPISUITE, ACD/Labs Consensus, OPERA, ACD/Labs (COMPTOX)","0.5",,,"1.02","LSER","1.02","Kow QSAR (?mw = 1)","1.31","fixed @ 1.31 at logKow < 2 (DeBryun and Gobas 2007)",,,"16225.571405095394","4826.140932685212","5090.103503359146","10563.309388106873","6808.320627564098","34667.298504668994",,,,,,,"no cytotoxicity","not active",,,,,,,,,,,,,,,,,,,"4.57","1400",,,"Visual","Water","/","/",,,,,,,,,,,,,,"Fluconazole","DB00196","Fluconazole is a very selective inhibitor of fungal cytochrome P450 dependent enzyme _lanosterol 14-α-demethylase_. This enzyme normally works to convert _lanosterol_ to _ergosterol_, which is necessary for fungal cell wall synthesis. The free nitrogen atom located on the azole ring of fluconazole binds with a single iron atom located in the heme group of lanosterol 14-α-demethylase.[A178774] This prevents oxygen activation and, as a result, inhibits the demethylation of lanosterol, halting the process of ergosterol biosynthesis.[A178777] Methylated sterols are then found to accumulate in the fungal cellular membrane, leading to an arrest of fungal growth.[A178774] These accumulated sterols negatively affect the structure and function of the fungal cell plasma membrane.[A16632] + +Fluconazole resistance may arise from an alteration in the amount or function of the target enzyme (lanosterol 14-α-demethylase), altered access to this enzyme, or a combination of the above.[A16632] Other mechanisms may also be implicated, and studies are ongoing.[A178783]",,,,,"Tox21", diff --git a/ptmd/resources/downloads/UOB_Daphnia_magna_BB.xlsx b/ptmd/resources/downloads/UOB_Daphnia_magna_BB.xlsx deleted file mode 100644 index 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a/tests/test_boot/test_file_parsers/test_parse_chemicals.py +++ b/tests/test_boot/test_file_parsers/test_parse_chemicals.py @@ -12,3 +12,4 @@ def test_parse_chemical(self): for key in keys: self.assertIn(key, chemical.keys()) self.assertEqual(type(chemical), dict) + self.assertIsInstance(chemical['ptx_code'], int)

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