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:646
Name:1,2-Benzenediol
Description:
Labels:validation, Other_compounds
CAS:154-23-4
InChi Code:InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
2.03

experimental value

1.14

Eq1: Linear correlation with logP (Validation set)

1.41

Eq2: Non-linear regression model (Validation set)

1.41

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