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

ID	Name	pEC3	Details
1	Cyclamen aldehyde	0.97	View
2	Glyoxal	1.62	View
3	Hydroxycitronellal	0.83	View
4	Undec-10-enal	1.39	View
5	cis-6-Nonenal	0.78	View
6	Lyral	1.09	View
7	Lilial	1.02	View
8	R-methyl-phenylacetaldehyde	1.33	View
9	Citral	1.06	View
10	Diethyl acetaldehyde	0.17	View
11	Camphorquinone	1.55	View
12	2,3-Butanedione	0.79	View
13	1-Phenyl-1,2-propanedione	2.3	View
14	Furil	0.8	View
15	Hexanal	0.35	View
16	Methyl pyruvate	1.63	View
Table1-4	2-Methylundecanal	1.27	View
Table1-11	Farnesal	1.27	View
Table3-1	Acetone		View
Table3-2	2-Octanone		View
Table3-3	2-Decanone		View
Table3-4	2-Undecanone		View
Table4-1	1-Phenyl-2-methyl-1,3-butanedione	0.78	View
Table4-2	1-Phenyl-1,3-heptanedione	1.3	View
Table4-3	2-Acetylcyclohexanone		View
Table4-4	1-(2,5-Diethylphenyl)-1,3-butanedione	1.36	View
Table4-5	1-(2,5-Dimethylphenyl)-1,3-butanedione	1.17	View
Table4-6	2,2,6,6-Tetramethyl-3,5-heptanedione	0.84	View
Table4-7	1-(2,3,4,5-Tetramethylphenyl)-1,3-butanedione	1.43	View
Table4-8	4,4,4-Trifluoro-1-phenyl-1,3-butanedione	1.03	View
Table4-9	1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1,3-pentanedione		View
Table5-1	4-Nitrobenzaldehyde		View
Table5-2	Ethyl-3-oxo-3-(2,3,4,5-tetramethylphenyl)propanoate	0.88	View
Table5-3	1-Ethoxy-3-phenyl-1,3-propanedione		View
Table5-4	1,2-Bis(4-methylphenyl)-1,2-ethanedione		View
Table5-5	1,2-Bis(4-bromophenyl)-1,2-ethanedione	1.25	View
Table5-6	4,4,4-Trifluoro-1-phenyl-1,3-butanedione (ketoenol form)	1.03	View
Table6-1	Formaldehyde	1.69	View
Table6-2	Glutaraldehyde	3.00	View
Table7-1	Atranol	2.40	View
Table7-2	Chloratranol	2.67	View

Bibliography

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. https://doi.org/10.1021/tx060102o