Collaborative Research: Fundamental Studies on the Environmental Fate of Short-Chain and Emerging Fluorinated Alkyl Substances Using Mass-Spectrometry and Molecular Modelling

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The Environmental Chemical Science Program of the Chemistry Division funds Professor Diana Aga of the Chemistry Department at the University at Buffalo and Professor Scott Simpson of the Chemistry Department at St. Bonaventure University to identify per- and polyfluoroalkyl substances (PFASs) that contaminate the environment. These chemicals are widely used in a variety of industrial applications, including fire-fighting foams and paints, as well as in consumer products, such as food packaging and cleaning products. Residues of PFASs have emerged as significant environmental contaminants. The residues do not break down easily and accumulate in fish and wildlife over time. They are also found in drinking water sources. Exposure to these chemicals may lead to a wide range of adverse human health effects. Many important questions remain unanswered such as how PFASs are distributed in the environment, how they can be removed from drinking water sources, or how toxicities of individual components and mixtures can be measured. The research team is identifying PFASs in the environment and developing tools to predict their mobility (e.g. how they are dispersed) and persistence (how long they stay in the environment). This project will enable the development of more accurate PFASs risk assessment models and treatment technologies. This research provides opportunities for undergraduate students from a primarily undergraduate institution to directly collaborate with graduate students at the University at Buffalo. Additionally, graduate students are hosted by scientists at the Environmental Protection Agency to gain insight on how scientific and technical information are used for developing public policies. Summer camps for high school students from local "All-Girls" high schools are organized to promote careers in STEM.Over 5,000 different PFASs are potentially released from the multiple formulations produced throughout the U.S. The development of treatment strategies and complete understanding of their toxicity is hampered by the lack of standardized analytical methods and important parameters. These include the octanol-water partition coefficient for complex contaminant mixtures. Because of the varying degrees of environmental transformations, there are many unknown degradation products that have not yet been identified. Through concerted experimental and computational efforts, tools for the reliable quantification, identification, and characterization of emerging PFASs in the environment are being developed. The theoretical tools include pairing physiochemical data generated from Density Functional Theory (DFT) and Conductor like Screening Model for Real Solvents (COSMO-RS) calculations. In order to aid in the identification of unknown PFASs, the results are compared with experimentally determined liquid chromatography tandem mass spectrometry (LC-MS) retention times. In addition, different LC-MS instruments and LC columns are being evaluated to determine efficient separation of emerging PFASs, minimize the variability of results, improve the accuracy of the LC-MS analysis, and estimate soil mobility of PFASs. The data generated from these fundamental studies are essential for developing and testing practical methods for assessing risks associated with exposure to PFASs in the environment.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.