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:7
Name:α-Amyl cinnamic aldehyde
Description:
Labels:
CAS:
InChi Code:InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11+

Properties

pEC3: Skin sensitisation potency in the local lymph node assay (LLNA) as log(1/EC3) [log(L/mol)]

ValueSource or prediction
1.26

experimental value

1.35

Eq1: Initial correlation with all data (Training set)

1.30

Eq2: Statistical outliers (ID: 1,19,20,21) eliminated (Training set)

1.27

Eq3: Correlation improved with surface area descriptor (Training set)

1.27

Eq4: Final correlation (eliminated ID: 28) (Training set)