Use of graph theoretic parameters in risk assessment of chemicals.
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.
Basak
S C
SC
Natural Resources Research Institute, University of Minnesota, Duluth, MN 55811, USA.
Bertelsen
S
S
Grunwald
G D
GD
D003627:Data Interpretation, Statistical; D016208:Databases, Factual; D015386:Hazardous Substances / Q000633:toxicity*; D008956:Models, Chemical; D009153:Mutagens / Q000737:chemistry / Q000145:classification / Q000633:toxicity*; D018570:Risk Assessment; D013329:Structure-Activity Relationship
D015386:Hazardous Substances; D009153:Mutagens