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:278
Name:Perylene
Description:
Labels:training, PAHs
CAS:198-55-0
InChi Code:InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

Properties

logKoc: Logarithm of soil sorption coefficient i

ValueSource or prediction
5.5

experimental value

5.18

Eq1: Linear correlation with logP (Training set)

5.34

Eq2: Non-linear regression model (Training set)

5.78

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

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