Abstract
Predictive models, based solely on molecular structure, were developed for three environ- mentally-related partitioning properties: Water solubility, soil/sediment partition coefficient, and octanol/water partition coefficient. Data for a diverse set of 136 chemicals were taken from the literature, and include aromatic and aliphatic compounds, as well as herbicides, pesticides, and polycyclic aromatic hydrocarbons. The hierarchical QSAR (HiQSAR) approach to model building was employed, in which increasingly more computer-resource intensive classes of structural descriptors are used only when the simpler and more easily calculable descriptors do not provide adequate models. The results indicate that the simple topostructural (TS) and topochemical (TC) descriptors provide the best models, and that, in many cases, these structure- based models are superior to those based on properties.
Highlights
Modern lifestyle in the industrialized world is dependent upon the use of thousands of chemicals for various industrial processes as well as for special purposes as drugs, pesticides, herbicides, etc
Results show that a combination of TS plus TC indices gives the best models, in most cases, for the entire set of molecules as well as the various subsets, with the addition of the 3-D descriptors to the independent variables resulting in either marginal or no improvement in model quality
It must be noted that the breakdown of the entire set into various subsets by Chu and Chan based on structure, e.g., aliphatic, aromatics, polycyclic aromatic, and biochemical action, e.g., herbicide, pesticide, is quite arbitrary
Summary
Modern lifestyle in the industrialized world is dependent upon the use of thousands of chemicals for various industrial processes as well as for special purposes as drugs, pesticides, herbicides, etc. In the United States, the Toxic Substances Control Act (TSCA) Inventory currently has over 75,000 chemicals of which over 2,800 are high production volume chemicals (HPVs).[1] These chemicals may be released to the environment during their production, transport, and intended uses. Pollutants can be released into the environment from underground storage tanks, hazardous waste disposal sites, municipal landfills, and accidental spills. The Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) priority list contains 275. Chemicals, many of which are found at facilities on the National Priority List (NPL).[2] These chemicals pose a substantial threat to human, wildlife, and ecological health
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