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:171
Name:Pentachloroaniline
Description:
Labels:training, Anilines
CAS:527-20-8
InChi Code:InChI=1S/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
4.62

experimental value

3.78

Eq1: Linear correlation with logP (Training set)

3.76

Eq2: Non-linear regression model (Training set)

3.76

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

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