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: | Table5-6 | |
|---|---|---|
| Name: | 4,4,4-Trifluoro-1-phenyl-1,3-butanedione (ketoenol form) | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 326-06-7 | |
| InChi Code: | InChI=1S/C10H7F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-6,15H |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.03 |
experimental value |
| 3.677 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |