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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
10108-64-2 233-296-7Cadmium chloride[Cd](Cl)Cl
10262-69-8 233-599-4MaprotilineCNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1
103-85-5 203-151-21-Phenyl-2-thioureaNC(=S)Nc1ccccc1
103-90-2 203-157-5Acetaminophenc1(ccc(cc1)O)NC(=O)C
10377-48-7 233-820-4Lithium sulphate[O-]S([O-])(=O)=O.[Li+].[Li+]
1069-66-5 213-961-8Sodium valproateC(CCC)(CCC)C(=O)[O-].[Na+]
107-02-8 203-453-4Acrolein (Acryladehyde)C=CC=O
107-21-1 203-473-3Ethylene glycolOCCO
108-95-2 203-632-7PhenolOc(cccc1)c1
1095-90-5 214-140-7Methadone hydrochlorideCl.CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
111-46-6 203-872-2Diethylene glycolOCCOCCO
115-29-7 204-079-4EndosulfanClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl |c:1|
118-74-1 204-273-9HexachlorobenzeneClc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
121-75-5 204-497-7MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
123-63-7 204-639-8ParaldehydeCC1OC(C)OC(C)O1
129-00-0 204-927-3PyreneC1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1
130-61-0 204-992-8Thioridazine hydrochloridec1cc2N(CC[C@@H]3[N@@](C)CCCC3)c3c(Sc2cc1)ccc(c3)SC.Cl
13292-46-1 236-312-0Rifamycin[H][C@]1(OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(C)C(=O)NC2=C(\C=N\N3CCN(C)CC3)C(O)=C3C4=C(O[C@](C)(O\C=C\[C@H](OC)[C@H]1C)C4=O)C(C)=C(O)C3=C2O
144-55-8 205-633-8Sodium bicarbonateC(O)(=O)[O-].[Na+]
151-21-3 205-788-1Sodium lauryl sulfateC(CCCCCCCCCC)COS(=O)(=O)[O-].[Na+]
152-11-4 205-800-5(±)-Verapamil hydrochloridec1([C@@](CCC[N@@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)cc1)OC.Cl
15663-27-1 239-733-8cis-Diammineplatinum (II) dichloride[Pt+2]([NH3])([Cl-])([Cl-])[NH3]
1910-42-5 217-615-7Paraquat dichloridec1(c2cc[n+](C)cc2)cc[n+](C)cc1.[ClH-].[ClH-]
19774-82-4 243-293-2Amiodarone hydrochloridec1(c2c(cccc2)oc1CCCC)C(c1cc(c(OCC[NH+](CC)CC)c(c1)I)I)=O.[ClH-]
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|
298-04-4 206-054-3DisulfotonCCOP(=S)(OCC)SCCSCC
298-46-4 206-062-7CarbamazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
303-47-9 206-143-7Ochratoxin A C[C@@H]1CC2=C(Cl)C=C(C(=O)N[C@@H](CC3=CC=CC=C3)C(O)=O)C(O)=C2C(=O)O1
341-69-5 206-435-4Orphenadrine hydrochloridec1([C@@H](c2ccccc2)OCCN(C)C)c(cccc1)C.Cl
3737-09-5 223-110-2Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
39515-41-8 254-485-0FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
439-14-5 207-122-5DiazepamC=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1
50-00-0 200-001-8FormaldehydeC=O
50-06-6 200-007-0PhenobarbitalCCC1(C(=O)NC(=O)NC1(=O))c2ccccc2
50-21-5 200-018-0Lactic acidC([C@@H](C)O)(O)=O
50-63-5 200-055-2Chloroquine bis(phosphate)c1c(cc2c(c(ccn2)N[C@@H](CCCN(CC)CC)C)c1)Cl.P(=O)(O)(O)O.P(=O)(O)(O)O
50-78-2 200-064-1Acetylsalicylic acidO=C(Oc(c(ccc1)C(=O)O)c1)C
51-18-3 200-083-5TriethylenemelamineC1CN1c1nc(nc(n1)N1CC1)N1CC1
51-21-8 200-085-65-FluorouracilFC1=CNC(=O)NC1=O
51-63-8 200-111-6D-Amphetamine sulphateS(=O)(=O)(O)O.c1(C[C@@H](N)C)ccccc1.c1(C[C@@H](N)C)ccccc1
533-45-9 208-565-7ClomethiazoleCC1=C(CCCl)SC=N1
54-11-5 200-193-3NicotineCN1CCC[C@H]1C1=CN=CC=C1
54-85-3 200-214-6IsoniazidNNC(=O)c1ccncc1
549-18-8 208-964-6Amitriptyline hydrochlorideCl.CN(C)CC\C=C1/c2ccccc2CCc3ccccc13
55-98-1 200-250-2BusulfanC[S](=O)(=O)OCCCCO[S](C)(=O)=O
554-13-2 209-062-5Lithium carbonateC(=O)([O-])[O-].[Li+].[Li+]
56-23-5 200-262-8Carbon tetrachlorideClC(Cl)(Cl)Cl
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
56-55-3 200-280-6Benz[a]anthracenec1ccc2cc3c(ccc4ccccc34)cc2c1
56-81-5 200-289-5GlycerolOCC(O)CO
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
57-63-6 200-342-217α-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
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
58-89-9 200-401-2LindaneCl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
5908-99-6 611-792-8Atropine sulfate monohydrateC1[C@@H](C[C@@H]2CC[C@@H]1N2C)OC([C@@H](c1ccccc1)CO)=O.OS(=O)(O)=O.C1[C@@H](C[C@@H]2CC[C@@H]1N2C)OC([C@@H](c1ccccc1)CO)=O.O
59865-13-3 611-907-1Cyclosporin A[H][C@]1(NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([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)C1=O)C(C)C
608-93-5 210-172-0PentachlorobenzeneClc1cc(Cl)c(Cl)c(Cl)c1Cl
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
69-09-0 200-701-3Chlorpromazine hydrochlorideN1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
71-43-2 200-753-7Benzenec1ccccc1
7487-94-7 231-299-8Mercury II chlorideCl[Hg]Cl
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
77-92-9 201-069-1Citric 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-]
7758-99-8 616-477-9Cupric sulfate pentahydrateS(=O)(=O)([O-])[O-].O.O.O.O.O.[Cu+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
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
85-00-7 201-579-4Diquat dibromidec12c3[n+](CC[n+]1cccc2)cccc3.[BrH-].[BrH-]
85-01-8 201-581-5Phenanthrenec1ccc2c(c1)ccc3ccccc23
87-86-5 201-778-6PentachlorophenolOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
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
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