10967/112 - QDB Compounds

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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:28
Name:2-ethylhexyl acrylate
Description:
Labels:
CAS:
InChi Code:InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3

Properties

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

ValueSource or prediction
1.27

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)

1.82

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

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