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: | 9 | |
|---|---|---|
| Name: | α-Butyl cinnamic aldehyde | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10+ |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.23 |
experimental value |
| 1.35 |
Eq1: Initial correlation with all data (Training set) |
| 1.30 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.28 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.28 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |