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: | 11 | |
|---|---|---|
| Name: | Camphorquinone | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 10373-78-1 | |
| InChi Code: | InChI=1S/C10H14O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6H,4-5H2,1-3H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.55 |
experimental value |
| 1.5 |
Eq1: Model for Schiff base aldehydes (External validation set) |
| 1.484 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7049394 | US EPA CompTox Dashboard |