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<p>Per- and Polyfluoroalkyl Substances (PFAS) are characterized by strong carbon–fluorine bond formation. Those strong C–F bond formations justify the applicability of PFAS as a strong performer across industrial applications, due to their comprehensive properties, including resistance to water, heat, and chemicals, which lead to gradual accumulation and cause adverse health impacts. The complex behavior of PFAS in soil with different physicochemical characteristics has resulted in a lack of studies that utilize the molecular-level behavior in soil for further modelling purposes, which is important for a strong foundation for remediation measures. Therefore, this study focuses on elucidating theoretical, novel descriptions to fulfill the above-identified requirements. The developed paradigm, “Hydrophobically Driven Paradigm”, explains the strong attachment of PFAS to soil and the building of the PFAS-soil interface, employing the soil–water partitioning coefficient for clay soil from the literature. After confirming the strong attachment of PFAS to soil particles, the molecular-level interactions between PFAS and soil particles were explained by the framework, “System Retention Framework,” based on PFAS Zeta Potential (ZP) calculations derived under electrokinetic principles to describe the molecular-level retention behavior of PFAS. ZP values for two long-chain and short-chain PFAS were calculated using Henry’s and Nernst-Einstein equations. Results highlight that PFAS with higher ZP values have higher retention, while lower ZP values exhibit lower retention, in soil, confirming that the paradigm and framework can be used to define charge-driven interactions, followed by hydrophobically energized strong attractions, which are readily available for describing PFAS molecular-level behavior for future modelling with system contaminants.</p>

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Electrokinetic-principle-based prediction of PFAS behavior in soil

  • 期刊论文

  • 发表日期：

    2026年5月5日

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  • R. K. D. G. Kaluarachchi,
  • E. Baltrėnaitė-Gedienė

摘要

Per- and Polyfluoroalkyl Substances (PFAS) are characterized by strong carbon–fluorine bond formation. Those strong C–F bond formations justify the applicability of PFAS as a strong performer across industrial applications, due to their comprehensive properties, including resistance to water, heat, and chemicals, which lead to gradual accumulation and cause adverse health impacts. The complex behavior of PFAS in soil with different physicochemical characteristics has resulted in a lack of studies that utilize the molecular-level behavior in soil for further modelling purposes, which is important for a strong foundation for remediation measures. Therefore, this study focuses on elucidating theoretical, novel descriptions to fulfill the above-identified requirements. The developed paradigm, “Hydrophobically Driven Paradigm”, explains the strong attachment of PFAS to soil and the building of the PFAS-soil interface, employing the soil–water partitioning coefficient for clay soil from the literature. After confirming the strong attachment of PFAS to soil particles, the molecular-level interactions between PFAS and soil particles were explained by the framework, “System Retention Framework,” based on PFAS Zeta Potential (ZP) calculations derived under electrokinetic principles to describe the molecular-level retention behavior of PFAS. ZP values for two long-chain and short-chain PFAS were calculated using Henry’s and Nernst-Einstein equations. Results highlight that PFAS with higher ZP values have higher retention, while lower ZP values exhibit lower retention, in soil, confirming that the paradigm and framework can be used to define charge-driven interactions, followed by hydrophobically energized strong attractions, which are readily available for describing PFAS molecular-level behavior for future modelling with system contaminants.