Enoch, S. J.; Roberts, D. W. Predicting Skin Sensitization Potency for Michael Acceptors in the LLNA Using Quantum Mechanics Calculations. Chem. Res. Toxicol. 2013, 26, 5, 767-774.
Compound
| ID: | 22 | |
|---|---|---|
| Name: | 5-Methyl-2-phenyl-2-hexenal | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3/b13-9+ |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.63 |
experimental value |
| 1.47 |
Eq1: Initial correlation with all data (Training set) |
| 1.66 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.55 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.52 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9047419 | US EPA CompTox Dashboard |