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: | Table1-4 | |
|---|---|---|
| Name: | 2-Methylundecanal | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 110-41-8 | |
| InChi Code: | InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.27 |
experimental value |
| 1.627 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds: outliers) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9047629 | US EPA CompTox Dashboard |