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: | 8 | |
|---|---|---|
| Name: | R-methyl-phenylacetaldehyde | |
| Description: | ||
| Labels: | Training | |
| CAS: | 93-53-8 | |
| InChi Code: | InChI=1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.33 |
experimental value |
| 1.0971 |
Eq1: Model for Schiff base aldehydes (Training set) |
| 1.095 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Training set) |