DOI: 10.1016/j.watres.2018.12.057
Scopus记录号: 2-s2.0-85060180374
论文题名: The influence of molecular structure on the adsorption of PFAS to fluid-fluid interfaces: Using QSPR to predict interfacial adsorption coefficients
作者: Brusseau M.L.
刊名: Water Research
ISSN: 431354
出版年: 2019
起始页码: 148
结束页码: 158
语种: 英语
英文关键词: Air-water interface
; NAPL-water interface
; PFOA
; PFOS
; Retardation
; Retention
; Transport
Scopus关键词: Adsorption
; Air
; Fluidity
; Forecasting
; Health risks
; Hydrophobicity
; Molecular structure
; Phase interfaces
; Risk assessment
; Volume measurement
; Water treatment
; Air water interfaces
; PFOA
; PFOS
; Retardation
; Retention
; Transport
; Water interface
; Transport properties
; water
; adsorption
; air-water interaction
; alcohol
; hydrophobicity
; immiscible fluid
; molecular analysis
; risk assessment
; surface tension
; adsorption
; air
; Article
; atmospheric transport
; chemical structure
; liquid
; model
; molecular size
; prediction
; priority journal
; quantitative structure property relation
; risk assessment
; surface tension
; volume
; waste water management
; water treatment
英文摘要: Per- and poly-fluoroalkyl substances (PFAS) are emerging contaminants of critical concern for human health risk. Assessing exposure risk requires a thorough understanding of the transport and fate behavior of PFAS in the environment. Adsorption to fluid-fluid interfaces, which include air-water, OIL-water, and air-OIL interfaces (where OIL represents organic immiscible liquid), is a potentially significant retention process for PFAS transport. Fluid-fluid interfacial adsorption coefficients (K i ) are required for use in transport modeling and risk characterization, yet these data are currently not available for the vast majority of PFAS. Surface-tension and interfacial-tension data sets collected from the literature were used to determine interfacial adsorption coefficients for 42 individual PFAS. The PFAS evaluated comprise homologous series of perfluorocarboxylates and perfluorosulfonates, branched perfluoroalkyls, polyfluoroalkyls, alcohol PFAS, and nonionic PFAS. The K i values vary across eight orders of magnitude, and are a function of molecular structure. The results of quantitative-structure/property-relationship (QSPR) analysis demonstrate that a model employing molar volume (V m ) as a descriptor provides robust predictions of log K i values for air-water interfacial adsorption of the wide range of PFAS. The model also produced good predictions for a limited set of data for OIL-water interfacial adsorption. The predictive capability of the QSPR model for a wide range of PFAS with greatly varying structures reflects the fact that molar volume provides a reasonable representation of the influence of molecular size on cavity formation/destruction in solution, and thus the hydrophobic-interaction driving force for interfacial adsorption. The QSPR model presented herein provides a means to incorporate the fluid-fluid interfacial adsorption process into transport characterization and risk assessment of PFAS in the environment. This will be particularly relevant for determining PFAS mass flux in the atmosphere, in the vadose zone, in source zones containing organic immiscible liquids, and in water/wastewater treatment systems. © 2019 Elsevier Ltd Citation statistics:
资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/122008
Appears in Collections: 气候变化事实与影响
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作者单位: Soil, Water, and Environmental Science Department, School of Earth and Environmental Sciences, University of Arizona, Tucson, AZ 85721, United States; Hydrology and Atmospheric Sciences Department, School of Earth and Environmental Sciences, University of Arizona, Tucson, AZ 85721, United States
Recommended Citation:
Brusseau M.L.. The influence of molecular structure on the adsorption of PFAS to fluid-fluid interfaces: Using QSPR to predict interfacial adsorption coefficients[J]. Water Research,2019-01-01