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: | Table5-5 | |
|---|---|---|
| Name: | 1,2-Bis(4-bromophenyl)-1,2-ethanedione | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 35578-47-3 | |
| InChi Code: | InChI=1S/C14H8Br2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.25 |
experimental value |
| 4.991 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |