The influence of molecular structure on PFAS adsorption at air-water interfaces in electrolyte solutions.
The influence of molecular structure on PFAS adsorption at air-water interfaces in electrolyte solutions.
复制标题
电解质溶液中分子结构对PFAS在空气-水界面吸附的影响。
DOI：
10.1016/j.chemosphere.2021.130829
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发表时间：
2021-10
期刊：
影响因子：
8.8
通讯作者：
Van Glubt S
中科院分区：
文献类型：
--
作者：
Brusseau ML;Van Glubt S
界面吸附已被证明是一个重要的保留过程的全氟和多氟烷基物质（PFAS）在多孔介质与空气或非水相液体（NAPLs）的存在。本研究的目的是表征PFAS分子结构对电解质溶液中空气-水界面吸附的影响。测量和文献报道的表面张力数据集进行汇总，以产生最大的汇编的界面吸附系数在水溶液中测量，包括环境代表性的离子强度。表面活性和界面吸附系数（Ki）表现出链长的趋势，与更大的表面活性和更大的Ki值对应于更长的链长。多组分PFAS溶液对所选PFAS的表面活性的影响是各自的表面活性和浓度的函数。定量结构-性质相关分析（QSPR）采用单一的分子描述符（摩尔体积）被成功地用于表征PFAS分子结构对空气-水界面吸附的影响。一个先前报道的QSPR模型的基础上产生的去离子水溶液的PFAS数据进行了更新，包括60多个不同的PFAS，包括所有的头基类型和各种各样的尾部结构。PFAS在电解质溶液中开发的QSPR模型相比，有利的去离子水开发的模型。此外，确定非零离子强度系统的离子强度大小对界面吸附系数的影响相对较小。因此，新的QSPR模型预计是代表各种PFAS和广泛的离子组合物。
Interfacial adsorption has been demonstrated to be an important retention process for per and polyfluoroalkyl substances (PFAS) in porous media with air or non-aqueous phase liquids (NAPLs) present. The objective of this study was to characterize the influence of PFAS molecular structure on air-water interfacial adsorption in electrolyte solutions. Measured and literature-reported surface-tension data sets were aggregated to generate the largest compilation of interfacial adsorption coefficients measured in aqueous solutions comprising environmentally representative ionic strengths. The surface activities and interfacial adsorption coefficients (Ki) exhibited chain length trends, with greater surface activities and larger Ki values corresponding to longer chain length. The impact of multiple-component PFAS solutions on the surface activity of a select PFAS was a function of the respective surface activities and concentrations. Quantitative structure-property relationship analysis (QSPR) employing a single molecular descriptor (molar volume) was used successfully to characterize the impact of PFAS molecular structure on air-water interfacial adsorption. A previously reported QSPR model based on PFAS data generated for deionized-water solutions was updated to include more than 60 different PFAS, comprising all head-group types and a wide variety of tail structures. The QSPR model developed for PFAS in electrolyte solution compared favorably to the model developed for deionized water. Additionally, the magnitude of ionic strength for non-zero ionic strength systems was determined to have relatively minimal impact on interfacial adsorption coefficients. The new QSPR model is therefore anticipated to be representative for a wide variety of PFAS and for a wide range of ionic compositions.
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影响因子：
12.8
作者：
Brusseau, Mark L.;Van Glubt, Sarah
通讯作者：
Van Glubt, Sarah
影响因子：
3.2
作者：
FEDORS, RF
通讯作者：
FEDORS, RF
影响因子：
1.9
作者：
Boutevin, G.;Tiffes, D.;Ameduri, B.
通讯作者：
Ameduri, B.
影响因子：
3.9
作者：
Lunkenheimer, Klaus;Prescher, Dietrich;Geggel, Katrina
通讯作者：
Geggel, Katrina
检查PFAS空气水和NAPL - 水界面吸附系数的鲁棒性和浓度依赖性。
影响因子：
12.8
作者：
Brusseau ML
通讯作者：
Brusseau ML