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: | 6 | |
|---|---|---|
| Name: | Diethyl maleate | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5- |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.47 |
experimental value |
| 1.45 |
Eq1: Initial correlation with all data (Training set) |
| 1.61 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.56 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.57 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8020464 | US EPA CompTox Dashboard |