engleski

QSAR models for estimating properties of persistent organic pollutants required in evaluation of their environmental fate and risk

The molecular connectivity indices (MCIs) have been successfully used for over twenty years in QSAR modelling in various areas of physics, chemistry, biology, drug design, and environmental sciences. With this review we hope to assist present and future QSAR practitioners to apply molecular connectivity indices more wisely and more critically. First, we have described the methods of calculation and systematics of MCIs. This section should be helpful in rational selection of MCIs for QSAR modelling. Then we have presented our long-term experience in the application of molecular connectivity indices through several characteristic and successful QSAR models for estimating partitioning and chromatographic properties of persistent organic pollutants (POPs). We have also analyzed the trends in calculated molecular connectivity indices and discussed their physical interpretation. In conclusion, several practical recommendations and warnings, based on our research experience, have been given for the application of molecular connectivity indices in the QSAR modelling.

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