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:20
Name:Methyl methacrylate
Description:
Labels:
CAS:
InChi Code:InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3

Properties

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

ValueSource or prediction
0.05

experimental value

1.35

Eq1: Initial correlation with all data (Training set)

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