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A group-contribution model for predicting the physicochemical behavior of PFAS components for understanding environmental fate.
Le, Song-Thao; Kibbey, Tohren C G; Weber, Kela P; Glamore, William C; O'Carroll, Denis M.
Afiliación
  • Le ST; School of Civil and Environmental Engineering, Water Research Centre, University of New South Wales, Sydney, NSW 2052, Australia.
  • Kibbey TCG; School of Civil Engineering and Environmental Science, University of Oklahoma, Norman, OK 73019, USA.
  • Weber KP; Environmental Sciences Group, Royal Military College of Canada, Kingston, ON, Canada.
  • Glamore WC; School of Civil and Environmental Engineering, Water Research Centre, University of New South Wales, Sydney, NSW 2052, Australia.
  • O'Carroll DM; School of Civil and Environmental Engineering, Water Research Centre, University of New South Wales, Sydney, NSW 2052, Australia. Electronic address: d.ocarroll@unsw.edu.au.
Sci Total Environ ; 764: 142882, 2021 Apr 10.
Article en En | MEDLINE | ID: mdl-33127153
The factors controlling per- and polyfluoroalkyl substances (PFAS) environmental fate remains the subject of considerable debate and study. As surfactants, PFAS readily partition to interfaces, a property that controls their transport and fate. A group contribution model is developed to predict the extent to which PFAS partitions to the air-water interface. Langmuir adsorption and Szyszkowski equation parameters were fitted to literature air-water surface tension data for a range of PFAS and conventional hydrocarbon surfactants. This approach enabled the prediction of the impact of the hydrophilic head group, and other molecular components, on PFAS interfacial partitioning in instances when PFAS data are unavailable but analogous hydrocarbon surfactant data are available. The model was extended to predict a range of parameters (i.e., solubility, critical micelle concentration (CMC), KD, Koc and Kow) that are used to predict PFAS environmental fate, including long-range PFAS transport and in multimedia models. Model predictions were consistent with laboratory and field derived parameters reported in the literature. Additionally, the proposed model can predict the impact of pH and speciation on the extent of PFAS interfacial partitioning, a potentially important feature for understanding the behaviors of some ionizable PFAS, such as fluorinated carboxylic acids. The proposed model provides a conceptually straightforward method to predict a wide range of environmental fate parameters for a wide range of PFAS. As such, the model is a powerful tool that can be used to determine parameters needed to predict PFAS environmental fate.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Sci Total Environ Año: 2021 Tipo del documento: Article País de afiliación: Australia Pais de publicación: Países Bajos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Sci Total Environ Año: 2021 Tipo del documento: Article País de afiliación: Australia Pais de publicación: Países Bajos