10967/188 - QDB Compounds

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

Compound

ID:50
Name:2,2',4,4',6,6'-Hexachlorobiphenyl
Description:
Labels:
CAS:33979-03-2
InChi Code:InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
7

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-8.2

experimental value

-7.69

Eq.1: General solubility equation (Test set to verify GSE)

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