The Influence of Molecular Structure on PFAS Adsorption at Air-Water Interfaces in Electrolyte Solutions
Open accessAbstract
Fluid-fluid 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 (K i) exhibited chain length trends, with greater surface activities and larger K i 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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For some PFAS, the only available values for physical and chemical properties are estimates derived from mathematical models such as QSAR models.
“In fact, for some PFAS, the only available values for physical and chemical properties are estimates derived from mathematical models, such as quantitative structure–activity relationship (QSAR) models [18], which can approximate the chemical and physical properties of compounds based on their chemical structure, rather values from direct measurements [19,20].”
From The EU’s Per- and Polyfluoroalkyl Substances (PFAS) Ban: A Case of Policy over Science (2023) · cites this paper as [19]
The Introduction (page not provided) says QSPR models estimate PFAS properties from molecular structure because measuring interfacial adsorption coefficients for thousands of PFAS is impractical. Materials and Methods (page not provided) also describes calculating molar volumes when densities were unavailable. The paper does not establish the broader claim that model estimates are the only available physical and chemical property values for some PFAS. (LLM, conf=0.83)
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Self-citationSilva, N. E., & de Melo, E. B. (2024) · SAR and QSAR in environmental research · doi:10.1080/1062936x.2024.2417250 · Cited by 5 · see citing works
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Effects of transient air-water interfacial area on PFOA transport in unsaturated soil
Klevan, C., Garza‐Rubalcava, U., Abriola, L. M., & Pennell, K. D. (2026) · Journal of Contaminant Hydrology · doi:10.1016/j.jconhyd.2026.104859 · Cited by 5 · see citing works
Predicting Salt Effects on the Binding of PFAS to Protein
Gao, Y., Kibbey, T. C. G., Lee, M. J., & O’Carroll, D. M. (2025) · Environmental Science & Technology · doi:10.1021/acs.est.5c08779 · Cited by 5 · see citing works
Alraigi, A. A., Escobar, E. L. N., & Dhar, P. (2025) · Colloids and Surfaces A Physicochemical and Engineering Aspects · doi:10.1016/j.colsurfa.2025.139214 · Cited by 4 · see citing works
A review of ion scattering spectroscopy studies at liquid interfaces with noble gas ion projectiles
Kumar, A., & Andersson, G. G. (2024) · Advances in Colloid and Interface Science · doi:10.1016/j.cis.2024.103302 · Cited by 4 · see citing works
Brusseau, M. L. (2024) · Environments · doi:10.3390/environments11080164 · Cited by 3 · see citing works
Self-citationJi, T., Jin, X., Ji, Y., Yan, N., Guo, Z., & Brusseau, M. L. (2025) · Environmental Science Processes & Impacts · doi:10.1039/d5em00138b · Cited by 2 · see citing works
Self-citationPer- and polyfluoroalkyl substance emission from waste thermal treatment: A review
Safarzadeh, H., Bonato, T., Sarvestani, M. E., & Maria, F. D. (2025) · Waste Management & Research The Journal for a Sustainable Circular Economy · doi:10.1177/0734242x251349211 · Cited by 2 · see citing works
Song, Z., He, J., Mai, S., Knappenberger, T. J., & Olshansky, Y. (2025) · Environmental Science Water Research & Technology · doi:10.1039/d5ew00661a · Cited by 2 · see citing works
Torres, F., Šimůnek, J., Silva, J., Gharehveran, M. M., & Anderson, H. (2026) · Groundwater Monitoring & Remediation · doi:10.1111/gwmr.70048 · Cited by 2 · see citing works
Engineered Cellulose Sponges for Reusable PFAS Adsorption
Welchert, J., Dunmyer, M., Carroll, L., Martinez, I., Lane, T. J., Bellido-Aguilar, D. A., Savagatrup, S., & Karanikola, V. (2026) · ACS ES&T Water · doi:10.1021/acsestwater.5c01508 · Cited by 2 · see citing works
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PFAS soil contamination and remediation
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Brusseau, M. L., & Guo, B. (2026) · Water Research · doi:10.1016/j.watres.2026.125386 · Cited by 1 · see citing works
Self-citationMa, X., Liu, X., Chu, W., Liu, M., Jiang, X., Lu, X., Wang, Z., & Wang, X. (2026) · ACS ES&T Engineering · doi:10.1021/acsestengg.5c01036 · Cited by 1 · see citing works
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Influence of Bubble Size on Pfas Degradation in Pilot Scale Non-Thermal Plasma Treatment ReactorsPreprint
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A framework for determining site-specific soil screening levels for PFAS
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Self-citationBiodegradation and Transformation of Per- and Polyfluoroalkyl Substances in Wastewater
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Influence of Aqueous Film-Forming Foams on Solid-Phase Sorption and Transport Behavior of PfasPreprint
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Molecular dynamics study of PFOA behaviour in water silica systems
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Self-citationEvaporation-driven aggregation and interfacial fixation of PFAS at mineral-water-air interfaces
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- Authors
- Brusseau, M. L., & Van Glubt, S.
- Affiliations
- University of Arizona (US)
- Corresponding author
- Brusseau, Mark L.
- ORCID
- Brusseau, Mark L.
- Venue
- Chemosphere
- Publisher
- Elsevier BV
- Published
- 2021-10
- Volume
- 281
- Pages
- 130829
- ISSN
- 0045-6535 (ISSN-L)
- PMC
- PMC8544795
- OpenAlex
- W3161413551
- Cited by
- 86
- References
- 48
- Citations by year
- 2026: 18 · 2025: 18 · 2024: 19 · 2023: 18 · 2022: 8 · 2021: 5
- FWCI
- 4.74
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Licence
- www.elsevier.com/tdm/userlicense/1.0/ (tdm)
- www.elsevier.com/legal/tdmrep-license (tdm)
- www.elsevier.com/open-access/userlicense/1.0/ (am, 224 d)
- doi.org/10.15223/policy-017 (stm-asf)
- doi.org/10.15223/policy-037 (stm-asf)
- doi.org/10.15223/policy-012 (stm-asf)
- doi.org/10.15223/policy-029 (stm-asf)
- doi.org/10.15223/policy-004 (stm-asf)
- Locations
- Chemosphere (acceptedVersion)
- PubMed (publishedVersion)
- PubMed Central (acceptedVersion)
- Funders
- National Science Foundation Division of Earth Sciences (2023351)
- National Science Foundation
- National Institute of Environmental Health Sciences (42 ES 4940)
- Topics
- Physical Sciences › Environmental Science › Environmental Chemistry › Per- and polyfluoroalkyl substances research
- Physical Sciences › Environmental Science › Environmental Chemistry › Environmental Chemistry and Analysis
- Physical Sciences › Chemistry › Organic Chemistry › Surfactants and Colloidal Systems
- Keywords
- per- and polyfluoroalkyl substances, PFAS, air-water interface, interfacial adsorption, electrolyte solutions, ionic strength, chain length effects, surface activity, surface tension, QSPR, molar volume
- MeSH terms
- Adsorption, Electrolytes, Fluorocarbons, Surface Tension, Water, Molecular Structure
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