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: | Table4-2 | |
|---|---|---|
| Name: | 1-Phenyl-1,3-heptanedione | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 40568-55-6 | |
| InChi Code: | InChI=1S/C13H16O2/c1-2-3-9-12(14)10-13(15)11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.3 |
experimental value |
| 1.370 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds) |