Computational approaches to the identification of suspect toxic molecules

We have presented computational approaches that can be used for the relatively rapid identification of suspect toxigens, including carcinogens, in two different classes of compounds: (a) halogenated olefins and epoxides, and (b) substituted dibenzo-p-dioxins. A common element in these approaches is the key role played by the molecular electrostatic potential. It is applied in two different ways, however; it is used to assess the reactivity of a specific site in the case of the epoxides, and for the dibenzo-p-dioxins the focus is on the overall pattern of negative regions above the molecular plane. While we are continuing to develop and refine both types of analysis, especially that related to the dibenzo-p-dioxins, the results obtained so far are encouraging, and indicate that these can be regarded as useful screening techniques for identifying compounds that require further and more exhaustive investigation.