With the proliferation of human-derived chemical contaminants in wastewater, a growing concern is the reactivity of these chemicals under drinking water treatment conditions. In some cases, drinking water treatment methods can remove threats by detoxifying contaminants through physical or chemical transformations; on the other hand, generation of potentially harmful by-products can occur. The diversity and rapid growth of synthetic molecules present in water supplies precludes an experimental assessment of the outcome of water treatment for all species, leading to interest in the development of predictive tools for detoxification and formation of harmful by-products (DBPs). Computational investigations of reaction pathways under chlorination, chloramination, and advanced oxidation processes were performed using density functional theory, and the results of these calculations were used to construct quantitative structure-property relationship (QSPR) models for detoxification of potentially hazardous contaminants, and to predict the propensity of molecules to form several classes of DBPs, including N-nitrosamines.

Quantum chemical studies of drinking water treatment: Investigation of reaction pathways and development of predictive models for detoxification and formation of disinfection by-products

245th National Meeting (2013)

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