In the screen tests, thousands of molecules are tested for sorption in one or two soils in search for a pesticide that poses minimal leaching risk to ground water. This kind of data reflects mainly the difference in molecular structure and physical/chemical property, which provides a unique opportunity to examine quantitative structure-activity relationship (QSAR). In this study, using molecular connectivity index (MCI) and other chemical descriptors, we attempt to derive a set of QSAR models for different categories of molecules from the screen test data of more than 5,000 molecules. The QSAR models are then tested for accuracy with the data collected for registered pesticides in Europe, and further refined to account for the impact of soil properties such as pH, soil clay content, and organic carbon. The purpose of this study is to provide a reliable tool to predict the sorption behavior of pesticides from their molecular structures. Preliminary findings in this effort will be discussed.

Sorption of pesticides in soil: Screen data, QSAR, and prediction

2019 Fall National Meeting

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