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: | 29 | |
|---|---|---|
| Name: | (-)-(R)-Carvone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.07 |
experimental value |
| 1.31 |
Eq1: Initial correlation with all data (Training set) |
| 1.18 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.12 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.10 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7041413 | US EPA CompTox Dashboard |