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: | 24 | |
|---|---|---|
| Name: | Perillaldehyde | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.27 |
experimental value |
| 1.32 |
Eq1: Initial correlation with all data (Training set) |
| 1.23 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.17 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.14 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |