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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  excel file 
CASEINECSChemical NameSMILES
10262-69-8 233-599-4MaprotilineCNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1
103-90-2 203-157-54-Acetamidophenolc1(ccc(cc1)O)NC(=O)C
113-45-1 204-028-6MethylphenidateCOC(=O)C(C1CCCCN1)c2ccccc2
113-48-4 204-029-14,7-Methano-1h-Isoindole-1,3(2h)-Dione, 2-(2-Ethylhexyl)-3a,4,7,7a-Tetrahydro-CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O
1162-65-8 214-603-3Aflatoxin B1COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCC5=O)c14
117718-60-2 601-493-03-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
120068-37-3 601-663-41h-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
121-75-5 204-497-7MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
121552-61-2 601-785-8CyprodinilCc1cc(nc(Nc2ccccc2)n1)C3CC3
123343-16-8 602-931-3Benzoic 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+]
125-84-8 204-756-4AminoglutethimideCCC1(CCC(=O)NC1=O)c2ccc(N)cc2
135410-20-7 603-921-1AcetamipridCN(Cc1ccc(Cl)nc1)\C(=N\C#N)\C
141-66-2 205-494-3DicrotophosCOP(=O)(OC)O\C(=C\C(=O)N(C)C)\C
141112-29-0 604-222-4Methanone, (5-Cyclopropyl-4-Isoxazolyl)[2-(Methylsulfonyl)-4-(Trifluoromethyl)Phenyl]-CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
153233-91-1 604-891-2Oxazole, 2-(2,6-Difluorophenyl)-4-[4-(1,1-Dimethylethyl)-2-Ethoxyphenyl]-4,5-Dihydro-CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C
155569-91-8 605-015-1Avermectin 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
156052-68-5 605-037-1ZoxamideCCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
15687-27-1 239-784-6Benzeneacetic Acid, α-Methyl-4-(2-Methylpropyl)-CC(C)Cc1ccc(cc1)C(C)C(=O)O
15972-60-8 240-110-8AlachlorCCc1cccc(CC)c1N(COC)C(=O)CCl
175013-18-0 605-747-1Carbamic 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
1763-23-1 217-179-8Heptadecafluorooctanesulfonic 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
1912-24-9 217-617-8AtrazineCCNc1nc(Cl)nc(NC(C)C)n1
20830-75-5 244-068-1DigoxinC[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|
21087-64-9 244-209-71,2,4-Triazin-5(4h)-One, 4-Amino-6-(1,1-Dimethylethyl)-3-(Methylthio)-CSC1=NN=C(C(=O)N1N)C(C)(C)C
22224-92-6 244-848-1Phosphoramidic Acid, N-(1-Methylethyl)-, Ethyl 3-Methyl-4-(Methylthio)Phenyl EsterCCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
25057-89-0 246-585-8BentazonCC(C)N1C(=O)c2ccccc2NS1(=O)=O
2921-88-2 220-864-4Phosphorothioic Acid, O,O-Diethyl O-(3,5,6-Trichloro-2-Pyridinyl) EsterCCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
298-00-0 206-050-1Phosphorothioic Acid, O,O-Dimethyl O-(4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
298-46-4 206-062-7CarbazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
300-62-9 206-096-2AmphetamineCC(N)CC1=CC=CC=C1
31218-83-4 250-517-22-Butenoic Acid, 3-[[(Ethylamino)Methoxyphosphinothioyl]Oxy]-, 1-Methylethyl Ester, (2e)-CCNP(=S)(OC)O\C(=C\C(=O)OC(C)C)\C
314-40-9 206-245-1BromacilCCC(C)N1C(=O)NC(=C(Br)C1=O)C
32598-13-3 1,1'-Biphenyl, 3,3',4,4'-Tetrachloro-Clc1ccc(cc1Cl)-c2ccc(Cl)c(Cl)c2
330-54-1 206-354-4DiuronCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
33284-52-5 1,.1'-.Biphenyl, 3,.3',.5,.5'-.tetrachloro-ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=CC(Cl)=C1
3380-34-5 222-182-2IrgasanOc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
33979-03-2 251-773-82,2',4,4',6,6'-HexachlorobiphenylClc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl
34256-82-1 251-899-3AcetochlorCCOCN(C(=O)CCl)c1c(C)cccc1CC
35065-27-1 1,1'-Biphenyl, 2,2',4,4',5,5'-Hexachloro-Clc1cc(Cl)c(cc1Cl)-c2cc(Cl)c(Cl)cc2Cl
3737-09-5 223-110-2Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
38411-22-2 1,1'-Biphenyl, 2,2',3,3',6,6'-Hexachloro-Clc1ccc(Cl)c(c1Cl)-c2c(Cl)ccc(Cl)c2Cl
389-08-2 206-864-7Nalidixic AcidCCn1cc(c(=O)c2c1nc(cc2)C)C(=O)O
39515-41-8 254-485-0FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
43121-43-3 256-103-8TriadimefonCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
439-14-5 207-122-5DiazepamC=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1
469-62-5 207-420-5DextropropoxypheneCCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2
50-06-6 200-007-0PhenobarbitalCCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
50-29-3 200-024-3ClofenotaneClc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
50-48-6 200-041-6AmitriptylineCN(C)CCC=C1c2ccccc2CCc3ccccc13
50-52-2 200-044-2ThioridazineCSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1
51-06-9 200-078-8ProcainamideCCN(CC)CCNC(=O)c1ccc(N)cc1
51-55-8 200-104-8AtropineCN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3
51630-58-1 257-326-3Cyano (3-Phenoxybenzyl)-2-(4-Chlorophenyl)-3-MethylbutyrateCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3
52-53-9 200-145-1VerapamilCOc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
52-86-8 200-155-6HaloperidolOC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
525-66-6 208-378-0PropranololCC(C)NC[C@@H](O)COc1cccc2ccccc12
54-11-5 200-193-3NicotineCN1CCC[C@H]1C1=CN=CC=C1
54-62-6 200-209-9AminopterinNc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1
54-85-3 200-214-6IsoniazidNNC(=O)c1ccncc1
55-98-1 200-250-2BusulfanC[S](=O)(=O)OCCCCO[S](C)(=O)=O
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
56-54-2 200-279-0QuinidineCOc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[N@@]3C[C@@H]4C=C)O
56-75-7 200-287-4Chloramphenicolc1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
57-24-9 200-319-7Strychnine[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]
57-41-0 200-328-6PhenytoinO=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
57-47-6 200-332-8Physostigmine[H][C@]12N(C)CC[C@@]1(C)C1=CC(OC(=O)NC)=CC=C1N2C
57837-19-1 260-979-7MetalaxylCOCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
58-08-2 200-362-1CaffeineO=C1C2=C(N=CN2C)N(C(=O)N1C)C
58-55-9 200-385-7Theophyllinec12c(n(c(=O)n(c1=O)C)C)nc[nH]2
58-73-1 200-396-7DiphenhydramineO(C(c(cccc1)c1)c(cccc2)c2)CCN(C)C
60-80-0 200-486-6PhenazoneCN1N(C(=O)C=C1C)c2ccccc2
6153-64-6 612-168-8Oxytetracycline 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
63-25-2 200-555-0CarbarylCNC(=O)Oc1cccc2ccccc12
64-86-8 200-598-5ColchicineCOC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1
65195-55-3 265-610-3AbamectinCC[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
66-81-9 200-636-0Cicloheximide[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1
68157-60-8 614-346-0ForchlorfenuronClc1cc(NC(=O)Nc2ccccc2)ccn1
69327-76-0 614-948-3BuprofezinCC(C)N1C(=NC(C)(C)C)SCN(C1=O)c2ccccc2
72490-01-8 276-696-7FenoxycarbCCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
741-58-2 212-010-4BensulideCC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
76-74-4 200-983-8PentobarbitalCCCC(C)C1(CC)C(=O)NC(=O)NC1=O
76-99-3 200-996-9MethadoneCCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2
77-06-5 201-001-0Gibberellic 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
80-05-7 201-245-8Bisphenol AC(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C
81-81-2 201-377-6WarfarinC1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=CC=C2)=C3O
82558-50-7 617-354-2IsoxabenCCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1
83-79-4 201-501-9RotenoneCOc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C
83-98-7 201-509-2OrphenadrineCN(C)CCOC(c1ccccc1)c2ccccc2C
84-66-2 201-550-6Diethyl PhthalateCCOC(=O)C1=C(C=CC=C1)C(=O)OCC
84-74-2 201-557-4Dibutyl PhthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC
94-13-3 202-307-7Benzoic Acid, 4-Hydroxy-, Propyl EsterO=C(OCCC)c(ccc(O)c1)c1
94-75-7 202-361-12,4-Dc1(c(cc(Cl)cc1)Cl)OCC(O)=O
962-58-3 DiazoxonCCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C
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