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JRC METABOLISM BIOACCUMULATION: JRC ADME - Human bioaccumulation potential and human and rat metabolic stability and metabolite identification A comparative study of rat and human in vitro metabolising systems (microsomes versus homogenates) on a set of 55 chemical compounds has been carried. The goals of the project were to characterise, with human and rat liver homogenate or microsomal preparations, the metabolic stability (i.e. disappearance of the parent substance from incubations with human liver preparations and appropriate cofactors for metabolism) and the appearance of metabolic products and their tentative identification.
In addition, a generic PBTK model has been developed which, based on human in vitro liver metabolism data, minimal renal excretion and a chronic exposure, is able to assess the bioaccumulative potential of a chemical. The approach has been analysed using literature data on well-known bioaccumulative compounds (PCBs, DDT, PFOS), liver metabolism data from EURL ECVAM database and a subset of the ToxCast phase I chemical library - in total 94 compounds including pharmaceuticals, plant protection products and industrial chemicals. 1 2 (94 chemicals) download JRC METABOLISM BIOACCUMULATION excel file 
CASEINECSJRC CODEChemical NameSMILES
1763-23-1217-179-8JRC-000286Heptadecafluorooctanesulfonic acid solutionOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
20830-75-5244-068-1JRC-000010DigoxinC[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C |t:46|
298-00-0206-050-1JRC-000793Phosphorothioic Acid, O,O-Dimethyl O-(4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
43121-43-3256-103-8JRC-000302TriadimefonCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
50-29-3200-024-3-ClofenotaneClc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
50-48-6200-041-6-AmitriptylineCN(C)CCC=C1c2ccccc2CCc3ccccc13
51630-58-1257-326-3-Cyano (3-Phenoxybenzyl)-2-(4-Chlorophenyl)-3-MethylbutyrateCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3
52-53-9200-145-1-VerapamilCOc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
54-62-6200-209-9JRC-000237AminopterinNc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
54-85-3200-214-6JRC-000025IsoniazidNNC(=O)c1ccncc1
76-74-4200-983-8-PentobarbitalCCCC(C)C1(CC)C(=O)NC(=O)NC1=O
76-99-3200-996-9-MethadoneCCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2
81-81-2201-377-6JRC-000023WarfarinC1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=CC=C2)=C3O
51-55-8200-104-8-AtropineCN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
55-98-1200-250-2JRC-000239BusulfanC[S](=O)(=O)OCCCCO[S](C)(=O)=O
56-54-2200-279-0-QuinidineCOc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[N@@]3C[C@@H]4C=C)O
57837-19-1260-979-7-MetalaxylCOCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
68157-60-8614-346-0-ForchlorfenuronClc1cc(NC(=O)Nc2ccccc2)ccn1
741-58-2212-010-4-BensulideCC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
80-05-7201-245-8JRC-000178Bisphenol AC(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C
84-74-2201-557-4JRC-000189Dibutyl PhthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC
121-75-5204-497-7JRC-000012MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
121552-61-2601-785-8-CyprodinilCc1cc(nc(Nc2ccccc2)n1)C3CC3
141-66-2205-494-3-DicrotophosCOP(=O)(OC)O\C(=C\C(=O)N(C)C)\C
25057-89-0246-585-8JRC-000329BentazonCC(C)N1C(=O)c2ccccc2NS1(=O)=O
298-46-4206-062-7JRC-000006CarbazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
33284-52-5--1,.1'-.Biphenyl, 3,.3',.5,.5'-.tetrachloro-ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1
34256-82-1251-899-3JRC-000310AcetochlorCCOCN(C(=O)CCl)c1c(C)cccc1CC
439-14-5207-122-5JRC-000009DiazepamC=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1
57-47-6200-332-8JRC-000073Physostigmine[H][C@]12N(C)CC[C@@]1(C)C1=CC(OC(=O)NC)=CC=C1N2C
64-86-8200-598-5JRC-000007ColchicineCOC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1
72490-01-8276-696-7-FenoxycarbCCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
83-79-4201-501-9JRC-000261RotenoneCOc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C
94-75-7202-361-1JRC-0000292,4-Dc1(c(cc(Cl)cc1)Cl)OCC(O)=O
962-58-3--DiazoxonCCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C
113-45-1204-028-6-MethylphenidateCOC(=O)C(C1CCCCN1)c2ccccc2
156052-68-5605-037-1JRC-000306ZoxamideCCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
15972-60-8240-110-8JRC-000260AlachlorCCc1cccc(CC)c1N(COC)C(=O)CCl
21087-64-9244-209-7-1,2,4-Triazin-5(4h)-One, 4-Amino-6-(1,1-Dimethylethyl)-3-(Methylthio)-CSC1=NN=C(C(=O)N1N)C(C)(C)C
314-40-9206-245-1-BromacilCCC(C)N1C(=O)NC(=C(Br)C1=O)C
50-06-6200-007-0JRC-000015PhenobarbitalCCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
525-66-6208-378-0-PropranololCC(C)NC[C@@H](O)COc1cccc2ccccc12
58-73-1200-396-7JRC-000033DiphenhydramineO(C(c(cccc1)c1)c(cccc2)c2)CCN(C)C
65195-55-3265-610-3-AbamectinCC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C
66-81-9200-636-0JRC-000008Cicloheximide[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1
69327-76-0614-948-3-BuprofezinCC(C)N1C(=NC(C)(C)C)SCN(C1=O)c2ccccc2
94-13-3202-307-7JRC-000250Benzoic Acid, 4-Hydroxy-, Propyl EsterO=C(OCCC)c(ccc(O)c1)c1
113-48-4204-029-1-4,7-Methano-1h-Isoindole-1,3(2h)-Dione, 2-(2-Ethylhexyl)-3a,4,7,7a-Tetrahydro-CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O
123343-16-8602-931-3-Benzoic Acid, 2-Chloro-6-[(4,6-Dimethoxy-2-Pyrimidinyl)Thio]-, Sodium Salt (1:1)c1(nc(OC)cc(n1)OC)Sc1c(C(=O)[O-])c(Cl)ccc1.[Na+]
22224-92-6244-848-1-Phosphoramidic Acid, N-(1-Methylethyl)-, Ethyl 3-Methyl-4-(Methylthio)Phenyl EsterCCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
2921-88-2220-864-4-Phosphorothioic Acid, O,O-Diethyl O-(3,5,6-Trichloro-2-Pyridinyl) EsterCCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
300-62-9206-096-2JRC-001019AmphetamineCC(N)CC1=CC=CC=C1
32598-13-3--1,1'-Biphenyl, 3,3',4,4'-Tetrachloro-Clc1ccc(cc1Cl)-c2ccc(Cl)c(Cl)c2
38411-22-2--1,1'-Biphenyl, 2,2',3,3',6,6'-Hexachloro-Clc1ccc(Cl)c(c1Cl)-c2c(Cl)ccc(Cl)c2Cl
56-38-2200-271-7JRC-000071ParathionCCO[P](=S)(OCC)OC1=CC=C(C=C1)[N](=O)=O
58-55-9200-385-7JRC-000021TheophyllineO=C2C=1/N=C\NC=1N(C)C(=O)N2C
60-80-0200-486-6-PhenazoneCN1N(C(=O)C=C1C)c2ccccc2
6153-64-6612-168-8-Oxytetracycline DihydrateO.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@@]2(O)C(=O)C(C(N)=O)=C1O
82558-50-7617-354-2-IsoxabenCCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1
84-66-2201-550-6JRC-000242Diethyl PhthalateCCOC(=O)C1=C(C=CC=C1)C(=O)OCC
1162-65-8214-603-3JRC-000105Aflatoxin B1COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCC5=O)c14
120068-37-3601-663-4-1h-Pyrazole-3-Carbonitrile, 5-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-4-[(Trifluoromethyl)Sulfinyl]-Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
125-84-8204-756-4-AminoglutethimideCCC1(CCC(=O)NC1=O)c2ccc(N)cc2
135410-20-7603-921-1-AcetamipridCN(Cc1ccc(Cl)nc1)\C(=N\C#N)\C
141112-29-0604-222-4-Methanone, (5-Cyclopropyl-4-Isoxazolyl)[2-(Methylsulfonyl)-4-(Trifluoromethyl)Phenyl]-CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
153233-91-1604-891-2-Oxazole, 2-(2,6-Difluorophenyl)-4-[4-(1,1-Dimethylethyl)-2-Ethoxyphenyl]-4,5-Dihydro-CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C
155569-91-8605-015-1-Avermectin B1, 4"-Deoxy-4"-(Methylamino)-, (4"R)-, Benzoate (1:1)CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.CN[C@H]8[C@H](C)O[C@H](C[C@@H]8OC)O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]%10[C@@H](C)\C=C\C=C\%11/CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C\%10/C)O[C@@]%14(C%13)O[C@H](C(C)C)[C@@H](C)C=C%14)[C@]%11%12O)C
15687-27-1239-784-6JRC-000269Benzeneacetic Acid, α-Methyl-4-(2-Methylpropyl)-CC(C)Cc1ccc(cc1)C(C)C(=O)O
175013-18-0605-747-1-Carbamic Acid, N-[2-[[[1-(4-Chlorophenyl)-1h-Pyrazol-3-Yl]Oxy]Methyl]Phenyl]-N-Methoxy-, Methyl EsterCON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3
1912-24-9217-617-8JRC-000175AtrazineCCNc1nc(Cl)nc(NC(C)C)n1
3380-34-5222-182-2JRC-000303IrgasanOc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
35065-27-1--1,1'-Biphenyl, 2,2',4,4',5,5'-Hexachloro-Clc1cc(Cl)c(cc1Cl)-c2cc(Cl)c(Cl)cc2Cl
389-08-2206-864-7JRC-001046Nalidixic AcidCCn1cc(c(=O)c2c1nc(cc2)C)C(=O)O
50-52-2200-044-2-ThioridazineCSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1
51-06-9200-078-8-ProcainamideCCN(CC)CCNC(=O)c1ccc(N)cc1
56-75-7200-287-4JRC-000089ChloramphenicolOC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)C1=CC=C(C=C1)[N](=O)=O
57-24-9200-319-7JRC-000093Strychnine[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC=CC=C7[C@@]1(CC[N@]2C4)[C@]6([H])[C@@]35[H]
10262-69-8233-599-4JRC-000031MaprotilineCNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1
103-90-2203-157-5JRC-0000024-Acetamidophenolc1(ccc(cc1)O)NC(=O)C
117718-60-2601-493-0-3-Pyridinecarboxylic Acid, 2-(Difluoromethyl)-5-(4,5-Dihydro-2-Thiazolyl)-4-(2-Methylpropyl)-6-(Trifluoromethyl)-, Methyl EsterCOC(=O)c1c(CC(C)C)c(C2=NCCS2)c(nc1C(F)F)C(F)(F)F
31218-83-4250-517-2-2-Butenoic Acid, 3-[[(Ethylamino)Methoxyphosphinothioyl]Oxy]-, 1-Methylethyl Ester, (2e)-CCNP(=S)(OC)O\C(=C\C(=O)OC(C)C)\C
33979-03-2251-773-8-2,2',4,4',6,6'-HexachlorobiphenylClc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl
3737-09-5223-110-2JRC-000032Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
39515-41-8254-485-0JRC-000245FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
469-62-5207-420-5-DextropropoxypheneCCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2
52-86-8200-155-6JRC-000084HaloperidolOC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
54-11-5200-193-3JRC-000068NicotineCN1CCC[C@H]1C1=CN=CC=C1
57-41-0200-328-6JRC-000028PhenytoinO=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
58-08-2200-362-1JRC-000005CaffeineO=C1C2=C(N=CN2C)N(C(=O)N1C)C
63-25-2200-555-0JRC-000372CarbarylCNC(=O)Oc1cccc2ccccc12
77-06-5201-001-0JRC-000246Gibberellic Acid[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O
330-54-1206-354-4JRC-000355DiuronCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
83-98-7201-509-2-OrphenadrineCN(C)CCOC(c1ccccc1)c2ccccc2C

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