Predicting Transformation Products during Aqueous Oxidation Processes: Current State and Outlook

Abstract

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.

Development of an Elementary Reaction-Based Kinetic Model to Predict the Aqueous-Phase Fate of Organic Compounds Induced by Reactive Free Radicals

“…Primary reaction mechanisms induced by reactive oxygen, halogen, and nitrogen species; carbonate radicals; the triplet excited state of CDOM; and singlet oxygen (Reproduced from refs , , , and . Copyrights 2021, 2023, and 2024 American Chemical Society.…”

“…Identifying transformation products of organic contaminants induced by reactive radicals in a real water matrix has been an active research field . Considering that hundreds of thousands of chemicals are commercially produced and used, it is important to understand the formation mechanisms and kinetics of transformation products and predict their evolution.…”