Forecasting the Environmental Impacts of New Energetic Materials

摘要

The development of new energetic materials that are environmentally benign (i.e., 'green') presumes an ability to predict the environmental fate and effects of candidate chemicals. Predicting the environmental impacts of chemicals is a long-standing challenge that has several parts, including the prediction of chemical properties (e.g., with quantitative structure-activity relationships QSARs) and the use of these properties to predict the chemical's fate with multimedia assessment models. SERDP has recently funded three new projects with the overall goal of improving on the available tools for predicting the fate and effects of new energetic compounds. The three projects focus on (1) physico-chemical properties that determine partitioning and ultimately bioaccumulation, (2) reactivity properties that control the pathways and rates of compound transformation into products, and (3) the integration of both the above with transport to describe overall fate. These projects are particularly challenging because safety, regulatory, and security considerations make it impractical to do the experiments necessary to calibrate and validate empirical models for chemical property prediction. This will require a high degree of reliance on model compounds and on calculation of properties entirely from chemical-structure theory ('in silico'). Details regarding the approach to be taken in these projects will be presented, and the prospects for more cost-effective and proactive forecasting of the environmental impacts of energetic materials will be discussed.