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THE INFLUENCE OF MOLECULAR STRUCTURE ON THE ADSORPTION OF PFAS TO FLUID-FLUID INTERFACES: USING QSPR TO PREDICT INTERFACIAL ADSORPTION COEFFICIENTS
Brusseau, M.L. | Water Research 152:148-158(2019)
Surface-tension and interfacial-tension data sets were collected from literature for input in a quantitative-structure/property-relationship (QSPR) model to calculate fluid-fluid interfacial adsorption coefficients (Ki) of 42 PFAS. Ki values varied across 8 orders of magnitude as a function of molecular structure. A QSPR model employing a molar volume descriptor predicted log Ki values for air-water interfacial adsorption of the wide range of PFAS; the model also predicted a limited dataset for organic immiscible liquid-water interfacial adsorption. The QSPR model incorporated 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.
Surface-tension and interfacial-tension data sets were collected from literature for input in a quantitative-structure/property-relationship (QSPR) model to calculate fluid-fluid interfacial adsorption coefficients (Ki) of 42 PFAS. Ki values varied across 8 orders of magnitude as a function of molecular structure. A QSPR model employing a molar volume descriptor predicted log Ki values for air-water interfacial adsorption of the wide range of PFAS; the model also predicted a limited dataset for organic immiscible liquid-water interfacial adsorption. The QSPR model incorporated 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.
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