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: | Table4-9 | |
|---|---|---|
| Name: | 1-(3,4,5-Trimethoxyphenyl)-4,4-dimethyl-1,3-pentanedione | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 135099-98-8 | |
| InChi Code: | InChI=1S/C16H22O5/c1-16(2,3)14(18)9-11(17)10-7-12(19-4)15(21-6)13(8-10)20-5/h7-8H,9H2,1-6H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 0.880 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds) |