Perfluorooctanesulfonate detection and removal with simple imidazolium macrocycles
- 1Department of Chemistry, University of California-Riverside Riverside CA 92521 USA [email protected].
- 2Department of Chemistry and Chemical Theory Center, University of Minnesota-Twin Cities Minneapolis Minnesota 55455 USA [email protected].
- 3Department of Chemistry, The University of Texas at Austin Texas 78712 USA [email protected].
Abstract
Simple polycationic macrocycles act as effective receptors for the binding and precipitation-based removal of PFAS "forever chemicals" from aqueous solution. Recognition of perfluoroalkylsulfonates, such as perfluorooctanosulfonate (PFOS), is seen. This occurs even in the presence of inorganic salts and in biofluids, with the binding event "masking" the sulfonate headgroup in PFOS. This triggers self-aggregation of the macrocycle : PFOS complex and formation of disordered micron-scale aggregates that can be removed from solution through a single filtration step using sub-stoichiometric amounts of receptor. The process is highly efficient, with 99.8% PFOS removal being seen upon a single treatment with the cationic receptor. By pairing the recognition with an indicator dye, selective and sensitive PFOS detection can be achieved (LOD ≤48 nM), exploiting hydrophobic association of the dye with the receptor : PFOS aggregates. Molecular dynamics simulations show a three-step aggregation mechanism, with an initial single receptor complex forming, which triggers the formation of micelle-like species that incorporate supra-stoichiometric levels of PFOS. The detection sensitivity and selectivity can be enhanced by pairing the receptors with lipid vesicles, which associate with the receptor : PFOS : dye aggregates, but not the individual components. The net result is a highly sensitive dual-mode detection and removal strategy for a class of environmentally important targets.
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BibTeX
@article{garcia2026perfluorooctanesulfonate,
title = {{Perfluorooctanesulfonate detection and removal with simple imidazolium macrocycles}},
author = {Arman C Garcia and Ria Lian and Suranjan K Paul and Xingchen Jin and Anika Seth and Sruthi Venkatesan and Hanfang Zhang and Yu-Dong Yang and Momena Awan and Paula Sharon Antony Benedict and Varshitha Rajasekaran and Veronica Carta and Jonathan L Sessler and J Ilja Siepmann and Richard J Hooley},
journal = {Chemical science},
year = {2026},
month = oct,
doi = {10.1039/d6sc05991k},
url = {https://europepmc.org/article/PMC/PMC13725869},
note = {CC BY},
}
RIS
TY - JOUR
TI - Perfluorooctanesulfonate detection and removal with simple imidazolium macrocycles
AU - Arman C Garcia
AU - Ria Lian
AU - Suranjan K Paul
AU - Xingchen Jin
AU - Anika Seth
AU - Sruthi Venkatesan
AU - Hanfang Zhang
AU - Yu-Dong Yang
AU - Momena Awan
AU - Paula Sharon Antony Benedict
AU - Varshitha Rajasekaran
AU - Veronica Carta
AU - Jonathan L Sessler
AU - J Ilja Siepmann
AU - Richard J Hooley
PY - 2026
DA - 2026/10/27
JO - Chemical science
DO - 10.1039/d6sc05991k
UR - https://europepmc.org/article/PMC/PMC13725869
AB - Simple polycationic macrocycles act as effective receptors for the binding and precipitation-based removal of PFAS "forever chemicals" from aqueous solution. Recognition of perfluoroalkylsulfonates, such as perfluorooctanosulfonate (PFOS), is seen. This occurs even in the presence of inorganic salts and in biofluids, with the binding event "masking" the sulfonate headgroup in PFOS. This triggers self-aggregation of the macrocycle : PFOS complex and formation of disordered micron-scale aggregates that can be removed from solution through a single filtration step using sub-stoichiometric amounts of receptor. The process is highly efficient, with 99.8% PFOS removal being seen upon a single treatment with the cationic receptor. By pairing the recognition with an indicator dye, selective and sensitive PFOS detection can be achieved (LOD ≤48 nM), exploiting hydrophobic association of the dye with the receptor : PFOS aggregates. Molecular dynamics simulations show a three-step aggregation mechanism, with an initial single receptor complex forming, which triggers the formation of micelle-like species that incorporate supra-stoichiometric levels of PFOS. The detection sensitivity and selectivity can be enhanced by pairing the receptors with lipid vesicles, which associate with the receptor : PFOS : dye aggregates, but not the individual components. The net result is a highly sensitive dual-mode detection and removal strategy for a class of environmentally important targets.
SN - 2041-6520
SN - 2041-6539
ER -