Chemical Property Estimation for Unusual Environments

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The proposed research program is focused on the development of new models and methods for the estimation of chemical properties in environments and contexts of importance in environmental modelling and governmental regulatory policy work. Areas of focus for the program include: estimation of physico-chemical properties for emerging environmental contaminants, development of novel approaches to predicting partitioning behavior of chemicals in unusual environments, comparative estimation of chemical properties of metabolites and decomposition products, and fugacity-based modelling of chemical fate in model environments. We use, as the basis for our work, the leading theory for the prediction of the properties of chemicals in liquids, the COSMO-RS method. This method utilizes as its starting point an accurate calculation of the chemical's structure in a relaxed or fully solvated environment, along with the corresponding way in which the chemical's electrons distribute themselves over the chemical backbone. Using these starting points, the theory is applied to predict how a chemical will distribute between water, air, or other liquids to a relatively high level of accuracy. These results then feed into fugacity-based models of chemical fate which predict the fate of chemicals in realistic environmental contexts. Our own work will address the above problem areas in the following ways: (1) chemicals present in mixtures of other chemical solvents will be treated by modelling the solvent mixture by one of several methods that either mimic the mixture or blend the properties of the individual solvents, (2) chemical partitioning behaviour of environments of unknown composition will be represented by mathematically constructing an artificial solvent model whose properties are matched by mathematically fitting them to the properties of the unknown environment, (3) properties of metabolites and decomposition products will be computed and analysed using modern solvation theory and chemical space plots, and (4) fugacity-based multimedia models will be developed and applied to the modelling of environmental site remediation. The results of this work will aid in the development of new environmental monitoring approaches and techniques that will inform government regulatory policy of many chemicals and environments that fall into the categories noted above. They will also be used by environmental scientists in the field and laboratory to guide and shape environmental remediation strategies. Finally, extensions of these innovations will lead to new ways to theorize biomolecules in human and mammalian blood and tissues as part of whole-body fate models.