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:29
Name:2,2',3,4,5,5',6-Heptachlorobiphenyl
Description:
Labels:
CAS:52712-05-7
InChi Code:InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

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
-8.94

experimental value

-8.99

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

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