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: | 13 | |
|---|---|---|
| Name: | 1-Phenyl-1,2-propanedione | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 579-07-7 | |
| InChi Code: | InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,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 |
|---|---|
| 2.3 |
experimental value |
| 2.28 |
Eq1: Model for Schiff base aldehydes (External validation set) |
| 2.272 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3060372 | US EPA CompTox Dashboard |