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-31
Name:2,4′,5-trichloro-1,1'-biphenyl
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

Properties

logKoc: Soil organic carbon normalized sorption coefficient i

ValueSource or prediction
4.18

experimental value

4.528

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