10967/204 - QDB Compounds

QsarDB Repository

Zhu, M.; Gu, C.; Cheng, Y.; Ju, X.; Bian, Y.; Yang, X.; Song, Y.; Ye, M.; Wang, F.; Jiang, X. Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses. J. Soil. Sediment. 2016, 17, 35–46.

Compound

ID:PCB-134
Name:2,2′,3,3′,5,6-hexachloro-1,1'-biphenyl
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H4Cl6/c13-6-3-1-2-5(10(6)16)9-11(17)7(14)4-8(15)12(9)18/h1-4H

Properties

logKoc: Soil organic carbon normalized sorption coefficient i

ValueSource or prediction
5.71

experimental value

5.858

Eq.13: Model for soil organic carbon normalized sorption coefficient (Training set)