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Athens Workshop to Compute Chemical Reactivity, February 28-March 1, 2006

The success of the Knoxville Reactive Toxicity Workshops in relating intermediate empirical measures of chemical reactivity to the downstream biological effects (see Conceptual Framework Manuscript) has paved the way for research to compute the intermediate measures of reactivity directly from structure. The IQF framework will show that important endpoints such as rodent or fish inhalation toxicity can be directly related to the KGSH which the reaction half-life under reference conditions, in much the same way Log P is used to predict bioconcentration factors and related transport properties. CLOGP is a computer program to calculate Log P for chemical, and the Athens Workshop was convened to explore ways of predicting Log GSH directly from structure.

Using SPARC technology (link to SPARC website), the authors of the free website for SPARC at the University of Georgia and U.S. EPA outlined an approach to build a model for chemicals which react with thiol moieties via the Michael addition mechanism as a proof-of-concept. Furthermore, the workshop kicked-off the planning for a larger workshop in molecular modelling for reactivity.

Last Updated (Thursday, 21 January 2010 11:21)