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

NSF化学部的环境化学科学项目资助了科罗拉多矿业学院的蒂莫西·斯特拉斯曼、舒巴姆·维亚斯和克里斯托弗·希金斯教授的这一项目。他们试图更好地了解如何转化和降解污染水的高持久性聚和全氟烷基物质（PFAS）。PFAS是许多商业和工业产品的关键成分，包括灭火泡沫。越来越多的证据表明，PFASs正在污染全国许多饮用水源。人类接触全氟辛烷磺酸的风险很大。PFASs特殊的化学稳定性可防止传统水净化方法的破坏。然而，最近的研究表明，水合电子，可以通过紫外线产生的强还原剂，可以有效地处理一些PFAS化学品。更广泛的发展，这一有前途的战略需要更好地了解基本的反应机制和PFAS分子结构和它们与水合电子的反应性之间的联系。这项研究提供了机会，教K-12学生和教师，和本科大学生的来源，影响和处理的氟化物和其他污染物的新兴concern.A严重的环境问题是这项研究的动机。该项目旨在推进PFAS与水合电子反应的基本机理理解和结构-活性关系。该研究将激光闪光光解和高分辨率质谱（LC-QToF-MS）实验方法与量子化学计算相结合。这允许建立定量构效关系（QSAR），用于预测水合电子和不同PFAS化学结构之间的反应速率。由此产生的QSAR对于进一步开发更有效和可持续的净化和修复受污染饮用水源的技术是有价值的。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 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.