In many instances, of risk assessment, one has to estimate the potential risk of chemicals using limited experimental data, or no empirical data 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 properties of congeneric sets of chemicals and determining structural similarity/dissimilarity of molecules. In this paper we have used (a) topological parameters in predicting mutagenicity of a diverse set of 520 chemicals and (b) graph theoretic parameters in quantifying structural similarity for a selection of analogs. The results of these analyses are presented along with a critical discussion of the utility and limitations of these methods.
Bibliographical noteFunding Information:
This paper is dedicatedt o Corwin Hansch in appreciationo f his pioneeringw ork in quantitative structure-activityre lationshipsT. his is contribution number 118 from the Center for Water and the Environment of the Natural Resources ResearchI nstitute.R esearchr eportedi n this paper was supportedi n part by cooperativea gree-ment CR 819621 from the United Stated EnvironmentalP rotection Agency.
- Atom pairs
- Graph invariant
- Molecular similarity
- Risk assessment
- Topological indices