Modelling Molecular Partitioning in Complex Media

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The proposed research focusses on the development of new theoretical models and methods for estimating the properties of chemicals in environments that are considered to be of importance in environmental monitoring and regulatory policy work. We are specifically focusing on the problematic areas that lack a solid theoretical foundation, to develop new, robust prediction techniques. Example areas are: (1) chemicals that change their form in different environments, for which the properties of any one of its forms do not adequately represent the molecule’s overall behaviour; (2) chemicals in complex mixtures of other chemical solvents for which the properties of that molecule in any one of the solvents do not adequately represent the molecule’s overall behaviour; (3) chemicals in environments of unknown composition such as soils, muds, or biological tissues, for which existing methods of property estimation are not usable.