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

探讨多氟烷基物质和全氟烷基物质 (PFAS) 的水合电子反应的机理和构效关系

基本信息

批准号：
1807739
负责人：
Timothy Strathmann
金额：
$ 30万
依托单位：
Colorado School of Mines
依托单位国家：
美国
项目类别：
Continuing Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-09-01 至 2023-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1807739&HistoricalAwards=false
关键词：
Probing Mechanisms Structure Activity Relationships

项目摘要

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.

美国国家科学基金会化学部的环境化学科学项目资助了科罗拉多矿业学院蒂莫西·斯特拉斯曼 (Timothy Strathmann)、舒布姆·维亚斯 (Shubham Vyas) 和克里斯托弗·希金斯 (Christopher Higgins) 教授的该项目。他们寻求更好地了解如何转化和降解污染水的高持久性多氟烷基物质和全氟烷基物质 (PFAS)。 PFAS 是许多商业和工业产品（包括灭火泡沫）的关键成分。越来越多的证据表明 PFAS 正在污染全国许多饮用水源。人类接触 PFAS 存在重大风险。 PFAS 卓越的化学稳定性可防止传统水净化方法造成破坏。然而，最近的研究表明，水合电子（紫外线产生的强还原剂）可以有效处理某些 PFAS 化学品。这一有希望的策略的更广泛发展需要更好地了解基本反应机制以及 PFAS 分子结构及其与水合电子的反应性之间的联系。该研究为向 K-12 学生和教师以及本科生教授有关含氟化合物和其他新兴污染物的来源、影响和处理的机会提供了机会。严重的环境问题是这项研究的动机。该项目旨在促进对水合电子 PFAS 反应的基本机理和结构-活性关系的理解。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。这样可以建立定量构效关系 (QSAR)，用于预测水合电子与不同 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技术来净化和修复受污染的饮用水源非常有价值。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。