Fully in Silico Calibration of Empirical Predictive Models for Environmental Fate Properties of Novel Munitions Compounds

Abstract : Predicting the environmental fate of novel munitions compounds requires data for the key properties that control contaminant fate, and the most common way to predict these properties is with empirical quantitative structure-activity relationships (QSARs). However, the traditional approach to QSAR development (calibration with experimental data) is challenging for new explosives compounds because of limitations to the availability of these materials. Some of the necessary environmental fate properties can be calculated directly from molecular structure theory, but reliable calculations of this type require considerable theoretical expertise and computational effort. To overcome this combination of challenges, we used a hybrid, partially in silico approach to QSAR development, where some of the calibration data (both the target variable and the descriptor variables) were calculated from molecular structure theory.

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