The goal of this study is to use density functional theory calculations and COSMO-RS structural analysis in order to predict pesticide retention times in liquid chromatography analysis. Computational analysis of pesticide structure will enable formation of retention time predictions and classification of pesticides into generic subclasses. This will enable quantifiable analysis of pesticide residues on produce samples without a direct reference sample, improving lab efficiency and access to knowledge about trace contaminants that remain on food. This research will be applied to real world application of analyzing and quantifying pesticide residues on produce. Computational results are validated through predictive model and analysis of chlorinated pesticide standards exposed to multiplicative fruit and vegetable samples.

Prediction of agricultural pesticide liquid chromatography retention times via <i>ab initio</i> calculations

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

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Prediction of agricultural pesticide liquid chromatography retention times via ab initio calculations