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: | 27 | |
|---|---|---|
| Name: | α-Iso-methyl-ionone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/b11-9+ |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 0.98 |
experimental value |
| 1.36 |
Eq1: Initial correlation with all data (Training set) |
| 1.34 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.21 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.15 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |