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-110
Name:2,3,3′,4′,6-pentachloro-1,1'-biphenyl
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

Properties

logKoc: Soil organic carbon normalized sorption coefficient i

ValueSource or prediction
5.59

experimental value

5.471

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