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STRUCTURE-ACTIVITY APPROACHES AND DATA EXPLORATION TOOLS FOR PRIORITIZING AND ASSESSING THE TOXICITY OF HAZARDOUS AIR POLLUTANTS
Citation:
Richard, A M., C. R. Williams, AND D. Ohuoba. STRUCTURE-ACTIVITY APPROACHES AND DATA EXPLORATION TOOLS FOR PRIORITIZING AND ASSESSING THE TOXICITY OF HAZARDOUS AIR POLLUTANTS. Presented at SOT symposium on Hazardous Air Pollutants: Research to Meet Regulatory Needs, Nashville, TN, 03/17-21/2002.
Description:
STRUCTURE-ACTIVITY APPROACHES AND DATA EXPLORATION TOOLS FOR PRIORITIZING AND ASSESSING THE TOXICITY OF HAZARDOUS AIR POLLUTANTS
Hazardous Air Pollutants (HAPs) refers to a set of structurally diverse environmental chemicals, many with limited toxicity data, that have been grouped, not due to chemical or biological similarity, but rather due to a common route of exposure (inhalation), environmental media (air) and regulatory framework. Hence, this set of chemicals provides particular challenges to structure-activity relationship (SAR) and data mining approaches. These approaches can be productively applied to characterization and testing prioritization of HAPs chemicals, but analyses must reach beyond this set of chemicals to construct larger chemical groupings according to either common structures and mechanisms of action, or a common endpoint of concern. Commercial toxicity prediction programs can apply algorithms derived from large sets of chemicals to estimating general toxicity properties of the HAPs chemicals. Another type of SAR approach, more focused and exploratory in nature, has successfully characterized structural classifiers of activity and determinants of potency among a set of diverse volatile organics, many HAPs included, that have been evaluated for their ability to produce rat nasal histopathology. The electronic and reactivity indices identified have provided a basis for exploring associations with the sub-chronic nasal irritation endpoint for which larger data sets are available. Finally, a new initiative to enable structure-based searching and exploration of public toxicity data bases will be reported that has the potential to greatly enhance current capabilities to gather relevant data with respect to HAPs chemicals. Such tools will facilitate analogue identification and hypothesis generation with respect to characterization of HAPs spanning multiple classes and toxicity endpoints of concern.
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