Field determination and QSPR prediction of equilibrium-status soil/vegetation partition coefficient of PCDD/Fs

• Published in: Journal of Hazardous Materials
• Main Authors: Li, Li, Wang, Qiang, Qiu, Xinghua, Dong, Yian, Jia, Shenglan, Hu, Jianxin
• Other Authors: Hu, JX (reprint author), Peking Univ, Coll Environm Sci & Engn, Beijing 100871, Peoples R China., Peking Univ, Coll Environm Sci & Engn, Beijing 100871, Peoples R China., Cent S Univ, Sch Chem & Chem Engn, Changsha 410083, Hunan, Peoples R China.
• Format: Journal/Newspaper
• Language: English
• Published: journal of hazardous materials 2014
• Subjects: Partition; Equilibrium status; PCDD/Fs; Physicochemical property; QSPR; Moss; DIBENZO-P-DIOXINS; PERSISTENT ORGANIC POLLUTANTS; QUANTUM-CHEMICAL DESCRIPTORS; HENRYS LAW CONSTANTS; VAPOR-PRESSURES; PHYSICOCHEMICAL PROPERTIES; ENVIRONMENTAL TEMPERATURES; QUANTITATIVE RELATIONSHIPS; MOLECULAR-STRUCTURES; ATMOSPHERIC PCDD/F; Arctic
• Online Access: https://hdl.handle.net/20.500.11897/158755; https://doi.org/10.1016/j.jhazmat.2014.05.036

Characterizing pseudo equilibrium-status soil/vegetation partition coefficient K-sv, the quotient of respective concentrations in soil and vegetation of a certain substance at remote background areas, is essential in ecological risk assessment, however few previous attempts have been made for field determination and developing validated and reproducible structure-based estimates. In this study, K-SV was calculated based on measurements of seventeen 2,3,7,8-substituted PCDD/F congeners in soil and moss (Dicranum angustum), and rouzi grass (Thylacospermum caespitosum) of two background sites, Ny-Alesund of the Arctic and Zhangmu-Nyalam region of the Tibet Plateau, respectively. By both fugacity modeling and stepwise regression of field data, the air-water partition coefficient (K-AW) and aqueous solubility (S-W) were identified as the influential physicochemical properties. Furthermore, validated quantitative structure-property relationship (QSPR) model was developed to extrapolate the K-SV prediction to all 210 PCDD/F congeners. Molecular polarizability, molecular size and molecular energy demonstrated leading effects on K-SV. (C) 2014 Elsevier B.V. All rights reserved. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000339692700033&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 Engineering, Environmental Engineering, Civil Environmental Sciences SCI(E) EI PubMed 1 ARTICLE [e-mail] 278-286 276