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: | Table7-2 | |
|---|---|---|
| Name: | Chloratranol | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 57074-21-2 | |
| InChi Code: | InChI=1S/C8H7ClO3/c1-4-2-6(11)5(3-10)8(12)7(4)9/h2-3,11-12H,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 |
|---|---|
| 2.67 |
experimental value |
| 3.013 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |