USE OF GRAPH-THEORETIC PARAMETERS IN RISK ASSESSMENT OF CHEMICALS

In many instances of risk assessment, one has to estimate the potentia l risk of chemicals using limited experimental data, or no empirical d ata at all. In such cases, the use of non-empirical parameters, which can be calculated directly from structure, is a viable option for the risk assessor, Graph invariants have been used in predicting propertie s of congeneric sets of chemicals and determining structural similarit y/dissimilarity of molecules. In this paper we have used (a) topologic al parameters in predicting mutagenicity of a diverse set of 520 chemi cals and (b) graph theoretic parameters in quantifying structural simi larity for a selection of analogs. The results of these analyses are p resented along with a critical discussion of the utility and limitatio ns of these methods.