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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
100-52-7 202-860-4BenzaldehydeO=Cc1ccccc1
100-97-0 202-905-8MethenamineC1N2CN3CN1CN(C2)C3
10043-35-3 233-139-2Boric acidOB(O)O
101-72-4 202-969-7N-isopropyl-N'-phenyl-p-phenylenediamineCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1
10108-64-2 233-296-7Cadmium chloride[Cd](Cl)Cl
102-71-6 203-049-8TriethanolamineN(CCO)(CCO)CCO
102-76-1 203-051-9Glycerol triacetateCC(=O)OCC(COC(C)=O)OC(C)=O
10262-69-8 233-599-4MaprotilineCNCCCC12CCC(C3=CC=CC=C13)C1=C2C=CC=C1
103-11-7 203-080-72-Ethylhexyl acrylateCCCCC(CC)COC(=O)C=C
103-85-5 203-151-21-Phenyl-2-thioureaNC(=S)Nc1ccccc1
103-90-2 203-157-5Acetaminophenc1(ccc(cc1)O)NC(=O)C
1034-01-1 213-853-0Octyl 3,4,5-trihydroxybenzoateCCCCCCCCOC(=O)C1=CC(O)=C(O)C(O)=C1
10361-37-2 233-788-1Barium chloride [Ba](Cl)Cl
10377-48-7 233-820-4Lithium sulphate[O-]S([O-])(=O)=O.[Li+].[Li+]
105-39-5 203-294-0Ethyl chloroacetateCCOC(=O)CCl
106-51-4 203-405-2p-BenzoquinoneO=C1C=CC(=O)C=C1
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
107-64-2 203-508-2Dimethyldioctadecylammonium chlorideC([N+](CCCCCCCCCCCCCCCCCC)(C)C)CCCCCCCCCCCCCCCCC.[ClH-]
108-46-3 203-585-2ResorcinolOc1cccc(O)c1
108-95-2 203-632-7PhenolOc(cccc1)c1
109-16-0 203-652-6Triethylene glycol dimethacrylateCC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C
109-77-3 203-703-2MalononitrileN#CCC#N
1095-90-5 214-140-7Methadone hydrochlorideCl.CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
110-16-7 203-742-5Maleic acidO=C(O)C=CC(=O)O
110-97-4 203-820-9DiisopropanolamineCC(O)CNCC(C)O
111-46-6 203-872-2Diethylene glycolOCCOCCO
112-07-2 203-933-32-Butoxyethyl acetateCCCCOCCOC(C)=O
112-34-5 203-961-62-(2-Butoxyethoxy)ethanolCCCCOCCOCCO
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
120-51-4 204-402-9Benzyl benzoateO=C(OCc1ccccc1)c2ccccc2
120-82-1 204-428-01,2,4-TrichlorobenzeneClc1ccc(Cl)c(Cl)c1
121-75-5 204-497-7MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
121-87-9 204-502-22-Chloro-4-nitroanilinec1(cc(c(N)cc1)Cl)[N+](=O)[O-]
12125-02-9 235-186-4Ammonium chloride [NH4+].[Cl-]
122-99-6 204-589-72-PhenoxyethanolOCCOc1ccccc1
123-63-7 204-639-8ParaldehydeCC1OC(C)OC(C)O1
124-07-2 204-677-5Caprylic acidO=C(O)CCCCCCC
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
131-17-9 205-016-3Diallyl phthalateC=CCOC(=O)C1=C(C=CC=C1)C(=O)OCC=C
1314-13-2 215-222-5Zinc oxide[Zn]=O
1327-53-3 215-481-4Arsenic oxide O1[As]2O[As]1O2
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
1330-20-7 215-535-7Xylenec1(ccccc1)C.C*
1338-39-2 215-663-3Sorbitan monolaurateO1[C@@H]([C@H]([C@@H](O)C1)O)[C@H](COC(CCCCCCCCCCC)=O)O
134-32-7 205-138-71-NaphthalenamineNc1cccc2ccccc12
13410-01-0 236-501-8Sodium selenate[O-][Se](=O)(=O)[O-].[Na+].[Na+]
141-97-9 205-516-1Ethyl acetoacetateCCOC(=O)CC(=O)C
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+]
151-50-8 205-792-3Potassium cyanide [K]C#N
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|
2386-87-0 219-207-4Diepoxide 126O=C(OCC1CCC2OC2C1)C1CCC2OC2C1
25646-77-9 247-162-0(4-Ammonio-m-tolyl)ethyl(2-hydroxyethyl)ammonium sulphatec1(cc(c(cc1)N)C)N(CCO)CC.S(=O)(=O)(O)O
26523-78-4 247-759-6Tris(nonylphenyl)phosphiteCCCCCCCCCc1ccccc1OP(Oc2ccccc2CCCCCCCCC)Oc3ccccc3CCCCCCCCC
26761-40-0 247-977-1Di-"isodecyl" phthalatec1(c(cccc1)C(OCCCCCCCC(C)C)=O)C(OCCCCCCCC(C)C)=O
298-04-4 206-054-3DisulfotonCCOP(=S)(OCC)SCCSCC
298-46-4 206-062-7CarbamazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
302-17-0 206-117-5Chloral hydrateOC(O)C(Cl)(Cl)Cl
302-27-2 206-121-7AconitineCCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6OC(=O)c7ccccc7
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
318-98-9 206-268-7(±)-Propranolol hydrochloridec12c(OC[C@@H](CNC(C)C)O)cccc1cccc2.Cl
341-69-5 206-435-4Orphenadrine hydrochloridec1([C@@H](c2ccccc2)OCCN(C)C)c(cccc1)C.Cl
357-57-3 206-614-7Brucine[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC(OC)=C(OC)C=C7[C@@]1(CC[N@]2C4)[C@]6([H])[C@@]35[H]
3737-09-5 223-110-2Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
3926-62-3 223-498-3Sodium salt of chloroacetic acid[O-]C(CCl)=O.[Na+]
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
51-42-3 200-097-1Epinephrine bitartrateO[C@H]([C@@H](O)C(O)=O)C(O)=O.CNC[C@H](O)C1=CC(O)=C(O)C=C1
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
52-86-8 200-155-6HaloperidolOC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
533-45-9 208-565-7ClomethiazoleCC1=C(CCCl)SC=N1
54-11-5 200-193-3NicotineCN1CCC[C@H]1C1=CN=CC=C1
54-62-6 200-209-9Aminopterin (4-Aminofolic acid)Nc1nc(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
554-13-2 209-062-5Lithium carbonateC(=O)([O-])[O-].[Li+].[Li+]
557-05-1 209-151-9Zinc distearateCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]
56-23-5 200-262-8Carbon tetrachlorideClC(Cl)(Cl)Cl
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
579-66-8 209-445-72,6-DiethylanilineCCc1cccc(CC)c1N
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
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