10967/125 - QDB Compounds

QsarDB Repository

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

ValueSource or prediction
1.03

experimental value

3.677

Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers)