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: | 7 | |
|---|---|---|
| Name: | α-Amyl cinnamic aldehyde | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+ |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.26 |
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) |
| 1.27 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.27 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |