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: | 12 | |
|---|---|---|
| Name: | α-Phenyl cinnamic aldehyde | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C15H12O/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-12H/b15-11- |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.92 |
experimental value |
| 1.54 |
Eq1: Initial correlation with all data (Training set) |
| 1.89 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.81 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.83 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |