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:29
Name:(-)-(R)-Carvone
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1

Properties

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

ValueSource or prediction
1.07

experimental value

1.31

Eq1: Initial correlation with all data (Training set)

1.18

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

1.12

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

1.10

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

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