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: | 12 | |
|---|---|---|
| Name: | 2,3-Butanedione | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 431-03-8 | |
| InChi Code: | InChI=1S/C4H6O2/c1-3(5)4(2)6/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 |
|---|---|
| 0.79 |
experimental value |
| 0.93 |
Eq1: Model for Schiff base aldehydes (External validation set) |
| 0.895 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6021583 | US EPA CompTox Dashboard |