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-118
Name:2,3′,4,4′,5-pentachloro-1,1'-biphenyl
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H

Properties

logKoc: Soil organic carbon normalized sorption coefficient i

ValueSource or prediction
5.42

experimental value

5.513

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