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: | 5 | |
|---|---|---|
| Name: | 1-(4-Methoxyphenyl)-1-penten-3-one | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H14O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h4-9H,3H2,1-2H3/b7-4+ |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.31 |
experimental value |
| 1.37 |
Eq1: Initial correlation with all data (Training set) |
| 1.36 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.33 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.33 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4047412 | US EPA CompTox Dashboard |