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:49
Name:Benzo(a)pyrene
Description:
Labels:
CAS:50-32-8
InChi Code:InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
6.13

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-8.25

experimental value

-7.15

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

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