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: | Table7-1 | |
|---|---|---|
| Name: | Atranol | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 526-37-4 | |
| InChi Code: | InChI=1S/C8H8O3/c1-5-2-7(10)6(4-9)8(11)3-5/h2-4,10-11H,1H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 2.40 |
experimental value |
| 1.861 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID10200574 | US EPA CompTox Dashboard |