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Skin Sensitisation: Skin Sensitisation Dataset The skin sensitisation dataset consists of information on 269 organic chemicals that was used by EURL ECVAM to develop a consensus model of two classification trees for skin sensitisation hazard prediction (i.e. sensitisers versus non-sensitisers) (Asturiol et al., 2016). Information reported in the dataset includes: name and SMILE of the chemicals, human skin sensitisation classification (1 to 6 categories), NOEL values (µg/cm2) (Basketter et al., 2014), human GHS derived classifications (1A, 1B, NS), the LLNA EC3 values obtained from different sources with a corresponding final call for those cases in which multiple LLNA studies were available for the same chemical, and the readouts from the in chemico (Direct Peptide Reactivity Assay) and in vitro methods (KeratinoSens™ and human Cell Line Activation Test (h-CLAT)). Binary descriptors indicating positive or negative predictions for each of the methods and the LLNA skin sensitisation hazard are also included in the dataset. In addition, the values of DRAGON and TIMES-SS descriptors used in the consensus model, a column indicating the use given to each chemical for each tree (i.e. training set, test set, or external test set), and the final consensus model predictions with the corresponding qualitative confidence measures are reported. 1 2 3 (269 chemicals) download  excel file 
CASEINECSChemical NameSMILES
100-06-1 202-815-94-MethoxyacetophenoneCOc1ccc(cc1)C(=O)C
100-11-8 202-820-64-Nitrobenzyl bromide[O-][N+](=O)c1ccc(CBr)cc1
100-39-0 202-847-3Benzyl bromideBrCc1ccccc1
100-43-6 202-852-04-VinylpyridineC=Cc1ccncc1
100-51-6 202-859-9Benzyl alcoholOCc1ccccc1
100-52-7 202-860-4BenzaldehydeO=Cc1ccccc1
10032-15-2 233-106-2CydraneCCCCCCOC(=O)C(C)CC
101-39-3 202-938-8a-Methyl-trans-cinnamaldehydeCc1ccccc1\C=C\C=O
101-85-9 202-982-8Amylcinnamyl alcoholCCCCCC(=Cc1ccccc1)CO
101-86-0 202-983-3Hexyl cinnamic aldehydeCCCCCCc1ccccc1\C=C\C=O
10191-41-0 233-466-0TocopherolCC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1
103-11-7 203-080-72-Ethylhexyl acrylateCCCCC(CC)COC(=O)C=C
103-41-3 203-109-3Benzyl cinnamateO=C(OCc1ccccc1)\C=C\c2ccccc2
103-60-6 203-127-1Phenoxyethyl isobutyrateCC(C)C(=O)OCCOc1ccccc1
103-95-7 203-161-7Cyclamen aldehydeCC(Cc1ccc(cc1)C(C)C)C=O
103694-68-4 Majantolc1(cc(ccc1)C)CC(CO)(C)C
104-27-8 203-190-51-(p-Methoxyphenyl)-1-penten-3-oneCCC(=O)C=Cc1ccc(OC)cc1
104-46-1 203-205-5AnetholeCOc1ccc(\C=C\C)cc1
104-54-1 203-212-3Cinnamyl alcoholOC\C=C\c1ccccc1
104-55-2 203-213-9Cinnamic aldehydeO=C\C=C\c1ccccc1
105-13-5 203-273-6Anisyl alcoholCOc1ccc(CO)cc1
105-95-3 203-347-8Ethylene brassylateO=C1CCCCCCCCCCCC(=O)OCCO1
106-22-9 203-375-0CitronellolCC(CCO)CCC=C(C)C
106-24-1 203-377-1GeraniolCC(=CCC\C(=C\CO)\C)C
106-47-8 203-401-04-ChloroanilineNc1ccc(Cl)cc1
106-50-3 203-404-71,4-PhenylenediamineNc1ccc(N)cc1
106-51-4 203-405-2p-BenzoquinoneO=C1C=CC(=O)C=C1
107-15-3 203-468-61,2-EthanediamineNCCN
107-22-2 203-474-9GlyoxalO=CC=O
107-75-5 203-518-7HydroxycitronellalCC(CCCC(C)(C)O)CC=O
108-31-6 203-571-6Maleic anhydrideO=C1OC(=O)C=C1
108-45-2 203-584-71,3-PhenylenediamineNc1cccc(N)c1
108-46-3 203-585-2ResorcinolOc1cccc(O)c1
108-77-0 203-614-9Cyanuric chlorideClc1nc(Cl)nc(Cl)n1
108-90-7 203-628-5ChlorobenzeneClc1ccccc1
108-95-2 203-632-7PhenolOc(cccc1)c1
1086-00-6 1-ChloromethylpyreneC1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCl
109-55-7 203-680-9N,N-Dimethyl-1,3-propanediamineCN(C)CCCN
109-65-9 203-691-91-BromobutaneCCCCBr
110-15-6 203-740-4Succinic acidOC(=O)CCC(=O)O
110-17-8 203-743-0Fumaric acidOC(=O)\C=C\C(=O)O
110-27-0 203-751-4Isopropyl myristateCCCCCCCCCCCCCC(=O)OC(C)C
110-41-8 203-765-02-MethylundecanalCCCCCCCCCC(C)C=O
110-49-6 203-772-92-Methoxyethyl acetateCOCCOC(=O)C
110-54-3 203-777-6HexaneCCCCCC
110-86-1 203-809-9Pyridinec1ccncc1
111-12-6 203-836-6Methyl heptine carbonateCCCCCC#CC(=O)OC
111-25-1 203-850-21-BromohexaneCCCCCCBr
111-30-8 203-856-5GlutaraldehydeO=CCCCC=O
111-40-0 203-865-4DiethylenetriamineNCCNCCN
111-42-2 203-868-0DiethanolamineOCCNCCO
111-46-6 203-872-22,2'-OxybisethanolOCCOCCO
111-80-8 203-909-2Methyl 2-nonynoateCCCCCCC#CC(=O)OC
1118-71-4 214-268-32,2,6,6-Tetramethyl-3,5-heptanedioneCC(C)(C)C(=O)CC(=O)C(C)(C)C
112-05-0 203-931-2Nonanoic acidCCCCCCCCC(O)=O
112-07-2 203-933-32-Butoxyethyl acetateCCCCOCCOC(C)=O
112-45-8 203-973-1Undec-10-enalC=CCCCCCCCCC=O
112-67-4 203-996-7Palmitoyl chlorideCCCCCCCCCCCCCCCC(=O)Cl
112-82-3 204-008-71-BromohexadecaneCCCCCCCCCCCCCCCCBr
1154-59-2 214-576-8TetrachlorosalicylanilideOc1c(Cl)cc(Cl)cc1C(=O)Nc2ccc(Cl)c(Cl)c2
116-26-7 204-133-71,1,3-Trimethyl-2-formylcyclohexa-2,4-diene (Safranal)CC1=C(C=O)C(C)(C)CC=C1
1166-52-5 214-620-6Lauryl gallateCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
118-58-1 204-262-9Benzyl salicylateOc1ccccc1C(=O)OCc2ccccc2
119-10-8 204-296-41-Methoxy-4-methyl-2-nitrobenzeneCOc1ccc(C)cc1[N+](=O)[O-]
119-36-8 204-317-7Methyl salicylateCOC(=O)c1ccccc1O
119-84-6 204-354-93,4-DihydrocoumarinO=C1CCc2ccccc2O1
120-51-4 204-402-9Benzyl benzoateO=C(OCc1ccccc1)c2ccccc2
121-32-4 204-464-7Ethyl vanillinCCOc1cc(C=O)ccc1O
121-33-5 204-465-2VanillinCOc1cc(C=O)ccc1O
121-57-3 204-482-5Sulphanilic acidNc1ccc(cc1)S(=O)(=O)O
121-79-9 204-498-2Propyl gallateCCCOC(=O)c1cc(O)c(O)c(O)c1
122-40-7 204-541-5a-Amyl cinnamic aldehydeCCCCCC(=Cc1ccccc1)C=O
122-57-6 204-555-1(3E)-4-Phenyl-3-buten-2-oneCC(=O)\C=C\c1ccccc1
122-59-8 204-556-7Phenoxyacetic acidOC(=O)COc1ccccc1
122-72-5 204-569-83-Phenylpropyl acetateCC(=O)OCCCc1ccccc1
122-78-1 204-574-5PhenylacetaldehydeO=CCc1ccccc1
122-99-6 204-589-72-PhenoxyethanolOCCOc1ccccc1
123-08-0 204-599-14-HydroxybenzaldehydeOc1ccc(C=O)cc1
123-11-5 204-602-6p-MethoxybenzaldehydeCOc1ccc(C=O)cc1
123-31-9 204-617-8HydroquinoneOc1ccc(O)cc1
123-51-3 204-633-53-Methyl-1-butanol (Isoamylalcohol)CC(C)CCO
124-07-2 204-677-5Octanoic acid (Caprylic acid)O=C(O)CCCCCCC
124-12-9 204-682-2OctanenitrileCCCCCCCC#N
125-12-2 204-727-6Isobornyl acetateCC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
127-51-5 204-846-3a-Iso-MethyliononeCC(=O)C(=CC1C(=CCCC1(C)C)C)C
127-65-1 204-854-7Chloramine TCc1ccc(cc1)S(=O)(=O)NCl
1330-20-7 215-535-7Xylenec1(ccccc1)C.C*
1337-81-1 Vinyl pyridineC=Cc1ccccn1
134-20-3 205-132-4Methyl anthranilateCOC(=O)c1ccccc1N
134-62-3 205-149-7N,N-Diethyl-3-methylbenzamideCCN(CC)C(=O)c1cccc(C)c1
137-26-8 205-286-2Tetramethylthiuram disulfideCN(C)C(=S)SSC(=S)N(C)C
13706-86-0 237-241-85-Methyl-2,3-hexanedioneCC(C)CC(=O)C(=O)C
138-89-6 205-343-1N,N-dimethyl-4-nitrosoanilineCN(C)c1ccc(cc1)N=O
140-67-0 205-427-84-AllylanisoleCOc1ccc(CC=C)cc1
140-88-5 205-438-8Ethyl acrylateCCOC(=O)C=C
1405-10-3 215-773-1NeomycinNC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
141-05-9 205-451-9Diethyl maleateCCOC(=O)\C=C/C(=O)OCC
141-32-2 205-480-7Butyl acrylateCCCCOC(=O)C=C
143-15-7 205-587-91-BromododecaneCCCCCCCCCCCCBr
144-62-7 205-634-3Oxalic acid anhydrousOC(=O)C(=O)O
1459-93-4 215-951-9Dimethyl isophthalateCOC(=O)c1cccc(c1)C(=O)OC
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