10967/159 - QDB Compounds

QsarDB Repository

Wen, Y.; Su, L. M.; Qin, W. C.; Fu, L.; He, J.; Zhao, Y. H. Linear and non-linear relationships between soil sorption and hydrophobicity: Model, validation and influencing factors. Chemosphere 2012, 86, 634–640.

Compound

ID:631
Name:Safrole
Description:
Labels:validation, Other_compounds
CAS:94-59-7
InChi Code:InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
2.83

experimental value

2.97

Eq1: Linear correlation with logP (Validation set)

2.85

Eq2: Non-linear regression model (Validation set)

2.85

Eq3: Non-linear regression model with correction factors (Validation set)

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