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: | Table5-3 | |
|---|---|---|
| Name: | 1-Ethoxy-3-phenyl-1,3-propanedione | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 94-02-0 | |
| InChi Code: | InChI=1/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.924 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |