title: Field determination and QSPR prediction of equilibrium-status soil/vegetation partition coefficient of PCDD/Fs.
abstract: Characterizing pseudo equilibrium-status soil/vegetation partition coefficient KSV, 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, KSV 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-Ålesund 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 (KAW) and aqueous solubility (SW) were identified as the influential physicochemical properties. Furthermore, validated quantitative structure-property relationship (QSPR) model was developed to extrapolate the KSV prediction to all 210 PCDD/F congeners. Molecular polarizability, molecular size and molecular energy demonstrated leading effects on KSV.
authors.affiliation: College of Environmental Sciences and Engineering, Peking University, Beijing 100871, PR China.
authors.forename: Li
authors.initials: L
authors.lastname: Li
authors.affiliation: School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, PR China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Wang
authors.affiliation: College of Environmental Sciences and Engineering, Peking University, Beijing 100871, PR China.
authors.forename: Xinghua
authors.initials: X
authors.lastname: Qiu
authors.affiliation: College of Environmental Sciences and Engineering, Peking University, Beijing 100871, PR China.
authors.forename: Yian
authors.initials: Y
authors.lastname: Dong
authors.affiliation: College of Environmental Sciences and Engineering, Peking University, Beijing 100871, PR China.
authors.forename: Shenglan
authors.initials: S
authors.lastname: Jia
authors.affiliation: College of Environmental Sciences and Engineering, Peking University, Beijing 100871, PR China. Electronic address: jianxin@pku.edu.cn.
authors.forename: Jianxin
authors.initials: J
authors.lastname: Hu
mesh_terms: D001572:Benzofurans / Q000737:chemistry*; D000072338:Dibenzofurans, Polychlorinated; D008962:Models, Theoretical; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D012989:Soil Pollutants / Q000737:chemistry*
chemical_list: D001572:Benzofurans; D000072338:Dibenzofurans, Polychlorinated; D000072317:Polychlorinated Dibenzodioxins; D012989:Soil Pollutants
keywords: Equilibrium status; Moss; PCDD/Fs; Partition; Physicochemical property; QSPR