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: | Table5-2 | |
|---|---|---|
| Name: | Ethyl-3-oxo-3-(2,3,4,5-tetramethylphenyl)propanoate | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 170928-69-5 | |
| InChi Code: | InChI=1S/C15H20O3/c1-6-18-15(17)8-14(16)13-7-9(2)10(3)11(4)12(13)5/h7H,6,8H2,1-5H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 0.88 |
experimental value |
| 2.705 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |