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.
Compound
| ID: | Table5-4 | |
|---|---|---|
| Name: | 1,2-Bis(4-methylphenyl)-1,2-ethanedione | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 3457-48-5 | |
| InChi Code: | InChI=1/C16H14O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 4.344 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |