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.

NSF化学部的环境化学科学计划为科罗拉多州矿业学院的Timothy Strathmann，Shubham Vyas和Christopher Higgins提供了该项目。他们寻求更好地了解如何转化和降解高度持久的多氟烷基物质（PFASS），这些物质（PFASS）污染了水。 PFAS是许多商业和工业产品中的关键组成部分，包括施加燃料的泡沫。越来越多的证据表明，PFAS在全国范围内污染了许多饮用水。人类暴露于PFAS的风险很大。 PFAS的特殊化学稳定性通过常规的水纯化方法阻止了破坏。但是，最近的研究表明，可以通过紫外光产生的水合电子（可以生成的强大还原剂）可以有效地处理某些PFAS化学物质。这种有前途的策略的更广泛发展需要更好地了解PFAS分子结构之间的基本反应机制及其与水合电子的反应性之间的联系。这项研究提供了向K-12学生和教师教授的机会，以及大学生有关荧光化学物质和其他污染物的来源，影响和治疗的机会。严重的环境问题是这项研究的动机。该项目旨在提高PFAS反应与水合电子的基本机械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。这允许建立定量的结构活性关系（QSAR），以预测水合电子与多种PFAS化学结构之间的反应速率。最终的QSAR对于进一步开发了更有效和可持续的技术，用于净化和修复受污染的饮用水源。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子优点评估来支持的，并具有更广泛的影响。