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: | Table1-11 | |
|---|---|---|
| Name: | Farnesal | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 502-67-0 | |
| InChi Code: | InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.27 |
experimental value |
| 1.855 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |