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:456
Name:Dibenzothiophene
Description:
Labels:training, Polyaromatic_heterocycles
CAS:132-65-0
InChi Code:InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
4.05

experimental value

3.6

Eq1: Linear correlation with logP (Training set)

3.54

Eq2: Non-linear regression model (Training set)

4.51

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

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