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: | 17 | |
|---|---|---|
| Name: | Methyl non-2-ynoate | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3 |
Properties
pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]
| Value | Source or prediction |
|---|---|
| 1.83 |
experimental value |
| 1.44 |
Eq1: Initial correlation with all data (Training set) |
| 1.60 |
Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set) |
| 1.67 |
Eq3: Correlation improved with surface area descriptor (Training set) |
| 1.75 |
Eq4: Final correlation (eliminated ID: 28) (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3047639 | US EPA CompTox Dashboard |