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

化学系的环境化学科学计划资助布法罗大学化学系的Diana阿加教授和圣文德大学化学系的Scott Simpson教授，以确定污染环境的全氟烷基和多氟烷基物质（PFAS）。这些化学品广泛用于各种工业应用，包括消防泡沫和油漆，以及消费品，如食品包装和清洁产品。PFASs的残留已成为重要的环境污染物。残留物不容易分解，随着时间的推移会在鱼类和野生动物中积累。它们也存在于饮用水源中。接触这些化学品可能会对人类健康造成广泛的不利影响。许多重要的问题仍然没有答案，例如PFAS如何在环境中分布，如何从饮用水源中去除它们，或者如何测量单个组分和混合物的毒性。 该研究小组正在确定环境中的PFAS，并开发工具来预测它们的移动性（例如它们如何分散）和持久性（它们在环境中停留多久）。该项目将有助于开发更准确的PFASs风险评估模型和处理技术。这项研究提供了机会，本科生从一个主要的本科院校直接与研究生在布法罗大学合作。此外，研究生由环境保护局的科学家主持，以了解科学和技术信息如何用于制定公共政策。 为当地“全女子”高中的高中生组织夏令营，以促进STEM事业。美国各地生产的多种配方可能会释放出5,000多种不同的PFAS。由于缺乏标准化的分析方法和重要参数，治疗策略的开发和对其毒性的全面了解受到阻碍。其中包括复杂污染物混合物的辛醇-水分配系数。由于环境转化的程度不同，有许多未知的降解产物尚未被识别。通过协调一致的实验和计算的努力，正在开发的工具，可靠的量化，识别和表征的新兴PFASs在环境中。理论工具包括由密度泛函理论（DFT）和真实的溶剂的类导体屏蔽模型（COSMO-RS）计算产生的配对物理化学数据。为了帮助识别未知的PFAS，将结果与实验测定的液相色谱串联质谱（LC-MS）保留时间进行比较。 此外，正在评估不同的LC-MS仪器和LC柱，以确定新兴PFAS的有效分离，最大限度地减少结果的变异性，提高LC-MS分析的准确性，并估计PFAS的土壤流动性。这些基础研究产生的数据对于开发和测试评估环境中PFASs暴露相关风险的实用方法至关重要。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.