Pathway Generation and Byproduct Estimation for Chemical Oxidation Processes in Water Treatment

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0607332CrittendenThis project will develop a heuristic model to predict the degradation products and the toxicities of these products resulting from the oxidation of organic molecules by advanced oxidation processes (AOPs). These processes have promise to destroy many emerging organic contaminants in water and are being considered in potable water treatment, wastewater treatment, site remediation, and industrial applications. AOPs are mechanistically complex. This fact, combined with the diversity of structures of contaminants, makes it difficult to study the degradation pathways of potential contaminants and the fate of intermediates and byproducts. The modeling approach to be used will be based on an algorithm to solve reactions as systems of ordinary differential equations using graph theory. Quantum theory, linear free energy relationships, and QSARs will be used to estimate reaction rate constants. The model will help researchers and regulators better understand the potential efficacy, toxicity, and risks associated with a given AOP when specific compounds are present in a water supply. The project is a "high risk, high reward" effort because of the breath of the task and complexity of the reactions to be modeled and because it has a potentially large payoff that will promote pollution prevention and sustainability. The end-user community for the model could be large.