Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses
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- 作者：Mengrong Zhu ; Chenggang Gu ; Yinwen Cheng ; Xuehai Ju…
- 关键词：Congener specificity ; DFT ; PCBs ; QSARs ; Soil sorption
- 刊名：Journal of Soils and Sediments
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：17
- 期：1
- 页码：35-46
- 全文大小：
- 刊物类别：Earth and Environmental Science
- 刊物主题：Soil Science & Conservation; Environment, general; Environmental Physics;
- 出版者：Springer Berlin Heidelberg
- ISSN：1614-7480
- 卷排序：17
文摘
PurposeFew studies have been conducted to understand well the underlying soil sorptive mechanism due to the limited experimental determination for the enormous number of polychlorinated biphenyl (PCB) congeners. The objective of this paper was to obtain further insights into the soil sorption behavior of PCBs with exploration of the sorptive mechanism at the molecular level for sorption affinity, which could be anticipated to help explore the migration fates and assess the bioavailability of PCBs in soil.