There is considerable interest in means for predicting reactivity hazard potential from chemical structure. Such means are intended to provide measures of the likelihood that a given chemical composition can undergo rapid self-reaction, i.e., that it can detonate or deflagrate. The means to be discussed are most useful in predicting behavior under unconfined conditions. As they are computational in nature, they can be deployed quickly and easily to wide ranges of compositions, whether or not these have ever been made. Comparison with better-known compositions is facilitated and can provide additional guidance.

In this paper we provide critical reviews of some commonly used hazard evaluation systems, including the oxygen balance system, and ASTM CHETAH. We also provide a review of our recent studies aimed at the development of more powerful screening systems.