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:66
Name:2,3,3',4,4',5-Hexachlorobiphenyl
Description:
Labels:
CAS:38380-08-4
InChi Code:InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
7.57

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-7.82

experimental value

-8.36

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

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