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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
102-71-6 203-049-8TriethanolamineN(CCO)(CCO)CCO
102-76-1 203-051-9Glycerol triacetateCC(=O)OCC(COC(C)=O)OC(C)=O
103-11-7 203-080-72-Ethylhexyl acrylateCCCCC(CC)COC(=O)C=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
105-39-5 203-294-0Ethyl chloroacetateCCOC(=O)CCl
106-51-4 203-405-2p-BenzoquinoneO=C1C=CC(=O)C=C1
107-64-2 203-508-2Dimethyldioctadecylammonium chlorideC([N+](CCCCCCCCCCCCCCCCCC)(C)C)CCCCCCCCCCCCCCCCC.[ClH-]
108-46-3 203-585-2ResorcinolOc1cccc(O)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
110-16-7 203-742-5Maleic acidO=C(O)C=CC(=O)O
110-97-4 203-820-9DiisopropanolamineCC(O)CNCC(C)O
112-07-2 203-933-32-Butoxyethyl acetateCCCCOCCOC(C)=O
112-34-5 203-961-62-(2-Butoxyethoxy)ethanolCCCCOCCOCCO
120-51-4 204-402-9Benzyl benzoateO=C(OCc1ccccc1)c2ccccc2
120-82-1 204-428-01,2,4-TrichlorobenzeneClc1ccc(Cl)c(Cl)c1
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
124-07-2 204-677-5Caprylic acidO=C(O)CCCCCCC
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
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
151-50-8 205-792-3Potassium cyanide [K]C#N
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
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
318-98-9 206-268-7(±)-Propranolol hydrochloridec12c(OC[C@@H](CNC(C)C)O)cccc1cccc2.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]
3926-62-3 223-498-3Sodium salt of chloroacetic acid[O-]C(CCl)=O.[Na+]
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
52-86-8 200-155-6HaloperidolOC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
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
557-05-1 209-151-9Zinc distearateCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Zn+2]
56-75-7 200-287-4Chloramphenicolc1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
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]
57-53-4 200-337-5MeprobamateCCCC(C)(COC(N)=O)COC(N)=O
579-66-8 209-445-72,6-DiethylanilineCCc1cccc(CC)c1N
60-00-4 200-449-4Edetic acidO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
614-39-1 210-381-7Procainamide hydrochlorideCl.CCN(CC)CCNC(=O)C1=CC=C(N)C=C1
68515-48-0 271-090-91,2-Benzenedicarboxylic AcidCC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
70-30-4 200-733-8HexachloropheneOC1=C(Cl)C=C(Cl)C(Cl)=C1CC1=C(Cl)C(Cl)=CC(Cl)=C1O
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+]
75-05-8 200-835-2AcetonitrileCC#N
7647-14-5 231-598-3Sodium chloride[Na+].[ClH-]
77-21-4 201-012-0GlutethimideCCC1(CCC(=O)NC1=O)C1=CC=CC=C1
7758-98-7 231-847-6Copper sulphateS(=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]
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
84-74-2 201-557-4Dibutyl phthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCC
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+]
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
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