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:Table1-11
Name:Farnesal
Description:
Labels:Predicting
CAS:502-67-0
InChi Code:InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+

Properties

pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i

ValueSource or prediction
1.27

experimental value

1.855

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