Quantitative Structure Activity Relationships (QSARs) are necessary for the prediction of rate constants of dominant transformation pathways controlling environmental fate of organic chemicals for the purpose of conducting accurate exposure assessments. The rates of reduction for a large variety of organic chemicals were measured with Fe(II)-tiron as the reductant. These chemicals contain at least one of the known reducible functional groups, including halogenated aliphatics, substituted azobenzenes, substituted nitroaromatic benzenes, substituted hydroxyl amines, substituted phenyl alkyl sulfones, substituted phenyl alkyl sulfoxides, substituted phenyl alkyl nitrosamines, substituted isoxazoles, and substituted oxime carbamates. Normalization of the rate constants to the same conditions is necessary for the development of accurate predictive models. Base on the linear correlation between logkobs, where kobs is the observed rate constants, and log[FeL26-], where [FeL26-] is the concentration of 1:2 Fe(II)-tiron complex, the rate constants and [FeL26-] can be calculated at any given condition. This is particularly useful given that the kinetic experiments were conducted under diverse conditions to accommodate the wide range of reactivity of the chemicals examined. Ongoing work develops QSARs based on poly-parameter linear free energy relationships (pp-LFERs) and many other variables such as reduction potential, HOMO energy, and electron affinity.

Development of quantitative structure activity relationships (QSARs) for abiotic reduction of organic chemicals

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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