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: | Table4-6 | |
|---|---|---|
| Name: | 2,2,6,6-Tetramethyl-3,5-heptanedione | |
| Description: | ||
| Labels: | Predicting | |
| CAS: | 1118-71-4 | |
| InChi Code: | InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3 |
Properties
pEC3: Skin sensitization potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)] i
| Value | Source or prediction |
|---|---|
| 0.84 |
experimental value |
| 0.770 |
Eq3: Model for all Schiff base formers, up to logP = 4 (Assessed compounds) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7049396 | US EPA CompTox Dashboard |