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: | 16 | |
|---|---|---|
| Name: | Methyl pyruvate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 600-22-6 | |
| InChi Code: | InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 1.63 |
experimental value |
| 1.68 |
Eq1: Model for Schiff base aldehydes (External validation set) |
| 1.662 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9049326 | US EPA CompTox Dashboard |