Civil, Environmental, and Geospatial Engineering, Michigan Technological University, Houghton, Michigan 49931, United States.
Eawag, Swiss Federal Institute of Aquatic Science and Technology, Überlandstraße 133, CH-8600 Dübendorf, Switzerland.
Environ Sci Technol. 2023 Nov 28;57(47):18410-18419. doi: 10.1021/acs.est.3c04086. Epub 2023 Oct 12.
Water quality and its impacts on human and ecosystem health presents tremendous global challenges. While oxidative water treatment can solve many of these problems related to hygiene and micropollutants, identifying and predicting transformation products from a large variety of micropollutants induced by dosed chemical oxidants and in situ formed radicals is still a major challenge. To this end, a better understanding of the formed transformation products and their potential toxicity is needed. Currently, no theoretical tools alone can predict oxidatively induced transformation products in aqueous systems. Coupling experimental and theoretical studies has advanced the understanding of reaction kinetics and mechanisms significantly. This perspective article highlights the key progress made concerning experimental and computational approaches to predict transformation products. Knowledge gaps are identified, and the research required to advance the predictive capability is discussed.
水质及其对人类和生态系统健康的影响带来了巨大的全球挑战。虽然氧化水处理可以解决与卫生和微量污染物相关的许多问题，但识别和预测由投加的化学氧化剂和原位形成的自由基引起的大量微量污染物的转化产物仍然是一个主要挑战。为此，需要更好地了解形成的转化产物及其潜在毒性。目前，没有任何单一的理论工具可以预测水系统中氧化诱导的转化产物。将实验和理论研究相结合，大大提高了对反应动力学和机制的理解。本文着眼于在预测转化产物方面实验和计算方法的关键进展。确定了知识空白，并讨论了推进预测能力所需的研究。
