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: | Table4-5 | |
|---|---|---|
| Name: | 1-(2,5-Dimethylphenyl)-1,3-butanedione | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 56290-55-2 | |
| InChi Code: | InChI=1S/C12H14O2/c1-8-4-5-9(2)11(6-8)12(14)7-10(3)13/h4-6H,7H2,1-3H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.17 |
experimental value |
| 1.240 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds) |