Probing the Mechanisms and Structure-Activity Relationships for Hydrated Electron Reactions with Poly- and Perfluoroalkyl Substances (PFASs)

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The Environmental Chemical Sciences program of the NSF Chemistry Division funds this project from Professors Timothy Strathmann, Shubham Vyas, and Christopher Higgins of the Colorado School of Mines. They seek to better understand how to transform and degrade highly persistent poly- and perfluoroalkyl substances (PFASs) that contaminate water. PFASs are critical components in many commercial and industrial products, including fire-suppressing foams. There is growing evidence that PFASs are contaminating many drinking water sources throughout the country. There are significant human risks of exposure to PFASs. The exceptional chemical stability of PFASs prevents destruction with conventional approaches to water purification. However, recent research reveals that hydrated electrons, strong reducing agents that can be generated by UV light, can effectively treat some PFAS chemicals. Broader development of this promising strategy requires a better understanding of the fundamental reaction mechanisms and links between PFAS molecular structures and their reactivity with hydrated electrons. The research provides opportunities to teach K-12 students and teachers, and undergraduate college students about the sources, impacts, and treatment of fluorochemicals and other contaminants of emerging concern.A serious environmental issue is the motivation for this research. The project aims to advance fundamental mechanistic understanding and structure-activity relationships of PFAS reactions with hydrated electrons. The study combines laser flash photolysis and high-resolution mass spectrometry (LC-QToF-MS) experimental methods with quantum chemical calculations. This allows the establishment of quantitative structure-activity relationships (QSARs) for predicting reaction rates between hydrated electron and diverse PFAS chemical structures. The resulting QSARs are valuable for the further development of more effective and sustainable technologies for purifying and remediating contaminated drinking water sources.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.