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 20 years in quantitative structure activity relationships (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 MCIs 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 MCIs through several characteristic and successful QSAR models for estimating partitioning and chromatographic properties of persistent organic pollutants (POPs). We have also analysed the trends in calculated MCIs and discussed their physical interpretation. In conclusion, several practical recommendations and warnings, based on our research experience, have been given for the application of MCIs in the QSAR modelling.
Sabljic
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Department of Chemistry, Institute Rudjer Boskovic, Zagreb, Croatia. sabljic@rudjer.irb.hr
D000818:Animals; D018533:Biomass; D002845:Chromatography / Q000379:methods; D004784:Environmental Monitoring / Q000379:methods*; D004785:Environmental Pollutants / Q000032:analysis*; D005399:Fishes; D005544:Forecasting / Q000379:methods; D008962:Models, Theoretical; D011078:Polychlorinated Biphenyls / Q000737:chemistry*; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D018570:Risk Assessment; D012989:Soil Pollutants / Q000032:analysis; D013329:Structure-Activity Relationship; D009626:Terminology as Topic; D014867:Water / Q000737:chemistry
D004785:Environmental Pollutants; D011084:Polycyclic Aromatic Hydrocarbons; D012989:Soil Pollutants; D014867:Water; D011078:Polychlorinated Biphenyls