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:90
Name:2,3',4,4',5-Pentachlorobiphenyl
Description:
Labels:
CAS:31508-00-6
InChi Code:InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
7.12

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-7.39

experimental value

-7.44

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

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