10967/125 - QDB Compounds

QsarDB Repository

Roberts, D. W.; Aptula, A. O.; Patlewicz, G. Mechanistic Applicability Domains for Non-Animal Based Prediction of Toxicological Endpoints. QSAR Analysis of the Schiff Base Applicability Domain for Skin Sensitization. Chem. Res. Toxicol. 2006, 19, 9, 1228–1233.

41 compounds | Property pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i

IDNamepEC3Details
1Cyclamen aldehyde0.97View
2Glyoxal1.62View
3Hydroxycitronellal0.83View
4Undec-10-enal1.39View
5cis-6-Nonenal0.78View
6Lyral1.09View
7Lilial1.02View
8R-methyl-phenylacetaldehyde1.33View
9Citral1.06View
10Diethyl acetaldehyde0.17View
11Camphorquinone1.55View
122,3-Butanedione0.79View
131-Phenyl-1,2-propanedione2.3View
14Furil0.8View
15Hexanal0.35View
16Methyl pyruvate1.63View
Table1-42-Methylundecanal1.27View
Table1-11Farnesal1.27View
Table3-1AcetoneView
Table3-22-OctanoneView
Table3-32-DecanoneView
Table3-42-UndecanoneView
Table4-11-Phenyl-2-methyl-1,3-butanedione0.78View
Table4-21-Phenyl-1,3-heptanedione1.3View
Table4-32-AcetylcyclohexanoneView
Table4-41-(2,5-Diethylphenyl)-1,3-butanedione1.36View
Table4-51-(2,5-Dimethylphenyl)-1,3-butanedione1.17View
Table4-62,2,6,6-Tetramethyl-3,5-heptanedione0.84View
Table4-71-(2,3,4,5-Tetramethylphenyl)-1,3-butanedione1.43View
Table4-84,4,4-Trifluoro-1-phenyl-1,3-butanedione1.03View
Table4-91-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1,3-pentanedioneView
Table5-14-NitrobenzaldehydeView
Table5-2Ethyl-3-oxo-3-(2,3,4,5-tetramethylphenyl)propanoate0.88View
Table5-31-Ethoxy-3-phenyl-1,3-propanedioneView
Table5-41,2-Bis(4-methylphenyl)-1,2-ethanedioneView
Table5-51,2-Bis(4-bromophenyl)-1,2-ethanedione1.25View
Table5-64,4,4-Trifluoro-1-phenyl-1,3-butanedione (ketoenol form)1.03View
Table6-1Formaldehyde1.69View
Table6-2Glutaraldehyde3.00View
Table7-1Atranol2.40View
Table7-2Chloratranol2.67View

Bibliography

  1. Roberts, D. W.; Aptula, A. O.; Patlewicz, G. Mechanistic Applicability Domains for Non-Animal Based Prediction of Toxicological Endpoints. QSAR Analysis of the Schiff Base Applicability Domain for Skin Sensitization. Chemical Research in Toxicology 2006, 19, 1228–1233. http://dx.doi.org/10.1021/tx060102o