10967/112 - QDB Compounds

QsarDB Repository

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)]

ValueSource 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)