Objective

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 impractical for new explosives compounds because of limitations in 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.

The objective of this project is to develop a novel, fully in silico approach to QSAR development, where all of the calibration data (both the target variable and the descriptor variables) are calculated from molecular structure theory. Rates of the most likely breakdown pathways (target variables) will be calculated with the highest level of theoretical accuracy, and these data will be correlated to molecular properties (descriptor variables) that are obtained with computational methods that are more available and feasible for most chemists. Once QSARs have been obtained by this approach, researchers will attempt to validate them by predicting data for safe and available model compounds and comparing them to measured experimental values.