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: | 23 | |
|---|---|---|
| Name: | 5,5-Dimethyl-3-methylene-dihydro-2(3H)-furanone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H10O2/c1-5-4-7(2,3)9-6(5)8/h1,4H2,2-3H3 |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.85 |
experimental value |
| 1.43 |
Eq1: Initial correlation with all data (Training set) |
| 1.56 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.79 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.95 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |