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: | Table4-1 | |
|---|---|---|
| Name: | 1-Phenyl-2-methyl-1,3-butanedione | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 6668-24-2 | |
| InChi Code: | InChI=1S/C11H12O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-8H,1-2H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 0.78 |
experimental value |
| 0.650 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds) |