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JRC Acute Systemic Toxicity: The use of computational and in vitro methods for acute systemic toxicity prediction Information on the acute mammalian toxicity of chemicals, referring to the adverse effects caused by either a single exposure to a chemical substance or multiple exposures within 24 hours, is required under multiple pieces of EU legislation aimed at protecting consumers and workers. Presently all regulatory methods for determining acute oral toxicity are based on animal tests.
Alternatives to animal experiments are being sought, and regulatory frameworks are providing an opportunity or obligation to use such methods. Most of these alternatives are based on in vitro test methods or computational models such as Quantitative Structure-Activity Relationships (QSARs).
A JRC study used a reference dataset of 180 compounds for which in vitro and in vivo data were already available from international validation studies in order to assess the abilities of five alternative approaches to predict acute oral toxicity. 1 2 (180 chemicals) download  excel file 
CASEINECSChemical NameSMILES
549-18-8 208-964-6Amitriptyline hydrochlorideCl.CN(C)CC\C=C1/c2ccccc2CCc3ccccc13
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
56-55-3 200-280-6Benz[a]anthracenec1ccc2cc3c(ccc4ccccc34)cc2c1
56-75-7 200-287-4Chloramphenicolc1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
56-81-5 200-289-5GlycerolOCC(O)CO
57-13-6 200-315-5UreaO=C(N)N
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]
57-33-0 200-323-9Sodium pentobarbitalC1([C@@](C(N=C(N1)[O-])=O)([C@@H](CCC)C)CC)=O.[Na+]
57-41-0 200-328-65,5-DiphenylhydantoinO=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
57-53-4 200-337-5MeprobamateCCCC(C)(COC(N)=O)COC(N)=O
57-63-6 200-342-217α-Ethynyloestradiol[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
60-00-4 200-449-4Edetic acidO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
608-93-5 210-172-0PentachlorobenzeneClc1cc(Cl)c(Cl)c(Cl)c1Cl
614-39-1 210-381-7Procainamide hydrochlorideCl.CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
62-73-7 200-547-7DichlorvosCOP(=O)(OC)OC=C(Cl)Cl
62-76-0 200-550-3Sodium oxalateC(=O)(C(=O)[O-])[O-].[Na+].[Na+]
634-66-2 211-214-01,2,3,4-Tetrachlorobenzenec1(c(c(ccc1Cl)Cl)Cl)Cl
6385-62-2 Diquat dibromide monohydratec1cc2c3[n+](CC[n+]2cc1)cccc3.[BrH-].[BrH-].O
64-17-5 200-578-6EthanolC(C)O
64-75-5 200-593-8Tetracycline hydrochlorideCl.[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
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
6591-63-5 Quinidine sulfateS(O)(O)(=O)=O.O.O.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12.[H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12
66-81-9 200-636-0Cycloheximide[H][C@]1(C[C@@H](C)C[C@H](C)C1=O)[C@H](O)CC1CC(=O)NC(=O)C1
67-56-1 200-659-6MethanolOC
67-63-0 200-661-7Isopropyl alcoholOC(C)C
67-66-3 200-663-8ChloroformClC(Cl)Cl
68-12-2 200-679-5DimethylformamideO=CN(C)C
68515-48-0 271-090-91,2-Benzenedicarboxylic AcidCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
69-09-0 200-701-3Chlorpromazine hydrochlorideN1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
70-30-4 200-733-8HexachloropheneOC1=C(Cl)C=C(Cl)C(Cl)=C1CC1=C(Cl)C(Cl)=CC(Cl)=C1O
71-43-2 200-753-7Benzenec1ccccc1
71-55-6 200-756-31,1,1-TrichloroethaneCC(Cl)(Cl)Cl
7446-18-6 231-201-3Thallium sulphateS(=O)(=O)([O-])[O-].[Tl+].[Tl+]
7447-40-7 231-211-8Potassium chloride[Cl-].[K+]
7487-94-7 231-299-8Mercury II chlorideCl[Hg]Cl
75-05-8 200-835-2AcetonitrileCC#N
75-07-0 200-836-8AcetaldehydeCC=O
75-09-2 200-838-9DichloromethaneClCCl
75-91-2 200-915-7Tert-butyl hydroperoxideCC(C)(C)OO
76-03-9 200-927-2Trichloroacetic acidOC(=O)C(Cl)(Cl)Cl
76-57-3 200-969-1CodeineCOc1ccc2CC5C3C=CC(O)C4Oc1c2C34CCN5C
76-87-9 200-990-6Triphenyltin hydroxideO[Sn](c1ccccc1)(c2ccccc2)c3ccccc3
7647-14-5 231-598-3Sodium chloride[Na+].[ClH-]
7681-49-4 231-667-8Sodium fluoride[Na+].[FH-]
7681-52-9 231-668-3Sodium hypochlorite[Na+].[O-]Cl
77-06-5 201-001-0 Gibberellic 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
77-21-4 201-012-0GlutethimideCCC1(CCC(=O)NC1=O)C1=CC=CC=C1
77-92-9 201-069-1Citric acidO=C(O)C(O)(CC(=O)O)CC(=O)O
77182-82-2 278-636-5 Glufosinate-ammoniumP(=O)(CCC(C(=O)[O-])N)(C)O.[NH4+]
7720-78-7 231-753-5Ferrous sulfate[Fe+2].[O-]S(=O)(=O)[O-]
7758-98-7 231-847-6Copper sulphateS(=O)(=O)([O-])[O-].[Cu+2]
7758-99-8 616-477-9Cupric sulfate pentahydrateS(=O)(=O)([O-])[O-].O.O.O.O.O.[Cu+2]
7778-80-5 231-915-5Potassium sulfateS(=O)(=O)([O-])[O-].[K+].[K+]
7779-90-0 231-944-3Trizinc bis(orthophosphate)P([O-])([O-])(=O)[O-].P(=O)([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2]
7784-46-5 232-070-5Sodium arsenite[As](=O)[O-].[Na+]
7789-12-0 616-541-6Sodium dichromate dihydrate[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O.[Na+].[Na+].O.O
79-06-1 201-173-7AcrylamideNC(=O)C=C
79-94-7 201-236-92,2',6,6'-Tetrabromo-4,4'-isopropylidenediphenolOc(c(cc(c1)C(c(cc(c(O)c2Br)Br)c2)(C)C)Br)c1Br
81-14-1 201-328-94'-Tert-butyl-2',6'-dimethyl-3',5'-dinitroacetophenoneCC(=O)C1=C(C)C(=C(C(=C1C)[N](=O)=O)C(C)(C)C)[N](=O)=O
81-81-2 201-377-6WarfarinC1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=CC=C2)=C3O
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
85-00-7 201-579-4Diquat dibromidec12c3[n+](CC[n+]1cccc2)cccc3.[BrH-].[BrH-]
85-01-8 201-581-5Phenanthrenec1ccc2c(c1)ccc3ccccc23
85-44-9 201-607-5Phthalic anhydrideO=C1OC(=O)c2ccccc12
866-84-2 212-755-5Tripotassium citrateC(CC(=O)[O-])(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]
87-86-5 201-778-6PentachlorophenolOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
89-57-6 201-919-15-Aminosalicylic acidO=C(O)c(c(O)ccc1N)c1
90-72-2 202-013-92,4,6-Tris(dimethylaminomethyl)phenolOc(c(cc(c1)CN(C)C)CN(C)C)c1CN(C)C
9005-64-5 500-018-3Tween 20
91-53-2 202-075-7EthoxyquinCCOc1ccc2NC(C)(C)C=C(C)c2c1
917-61-3 213-030-6Sodium cyanateC(#N)[O-].[Na+]
92-43-3 202-155-11-Phenyl-3-pyrazolidoneO=C1CCN(N1)C1=CC=CC=C1
94-13-3 202-307-7PropylparabenO=C(OCCC)c(ccc(O)c1)c1
94-75-7 202-361-12,4-Dichlorophenoxyacetic acidc1(c(cc(Cl)cc1)Cl)OCC(O)=O
95-50-1 202-425-91,2-Dichlorobenzenec1(c(cccc1)Cl)Cl
97-74-5 202-605-7Tetramethylthiuram monosulphideCN(C)C(=S)SC(=S)N(C)C
98-86-2 202-708-7AcetophenoneCC(=O)c1ccccc1
99-66-1 202-777-3Valproic acidC(CCC)(CCC)C(O)=O
Records:101:180 Back