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THE APPLICATION OF COMPUTATIONAL METHODS TO UNDERSTANDING THE HEALTH EFFECTS OF CHEMICALS IN THE ENVIRONMENT AND EVALUATING RISK: POLYCYCLIC AROMATIC HYDROCARBONS
Citation:
Rabinowitz, J. R., S. B. Little, K. W. Brown, AND H. Fan. THE APPLICATION OF COMPUTATIONAL METHODS TO UNDERSTANDING THE HEALTH EFFECTS OF CHEMICALS IN THE ENVIRONMENT AND EVALUATING RISK: POLYCYCLIC AROMATIC HYDROCARBONS. Presented at American Chemical Society, Philadelphia, PA, August 22-26, 2004.
Description:
Computational approaches have been applied to studying the toxicology of environmental agents for more than 50 years. These approaches have been used to enhance existing data, to provide understanding of the mechanisms of toxicity and as an aid in the evaluation of risks. However, the term "computational toxicology" has only recently developed currency. There are a number of reasons for this development. Foremost is the recognition that potential risk must often be evaluated when all of the relevant information is not available and computational methods provide a rational approach for the estimation of missing information. Additionally, there has been a significant increase in both the scope and quantity of data. Further, the software and hardware available for these tasks have become more sophisticated and now provide the opportunity to approach complex biological problems in a more scientifically rigorous manner. Polycyclic aromatic hydrocarbons are a pervasive class of anthropogenic chemicals. The testing of chemicals in this class shows great variation in carcinogenic activity. Features of molecular structure that relate to the carcinogenic potency of PAHs have been identified. Quantum mechanical studies have been performed to understand the relationship between molecular structure, chemical reactivities and carcinogenicity. In these studies a structural feature of a highly potent subclass that relates to the reactivity of metabolites was identified and questions about membership in this subclass clarified. Activity based on binding to biopolymers will also be discussed.