Applications of Mathematical Structural Descriptors in Hazard Assessment of Chemicals: Problems and Prospects. S. Basak, B. Gute, and D. Mills, University of Minnesota-Duluth
Hazard assessment of chemicals needs the input of a variety of their physicochemical, and toxicological properties. Most of the industrial chemicals have very little available experimental data. The scarcity of resources does not allow us to test even a fraction of candidate chemicals. One solution to this quagmire is the use of calculated properties instead of experimental data Characterization of molecular structure can be achieved using different mathematical methods. Such in silico chemistry leads to the formulation of molecular descriptors that are useful in the development of quantitative structure-property/activity/toxicity relationship (QSPR/ QSAR/ QSTR) models for the estimation of necessary property/ toxicity of chemicals. The utility of calculated mathematical structural invariants in hazard assessment of chemicals will be discussed.
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