Molecules can interact with their environment through a variety of intermolecular forces. A general aim of our research is to establish parameters, or descriptors, of molecules that can be used to account quantitatively for the various interactions that can be set up between a given solute molecule and its' surroundings. We have already established the first general quantitative scales of solute hydrogen-bond acidity and basicity, and have incorporated these and other descriptors into equations that can be used to correlate, analyse, and predict, a large number of solute properties.

These 'solvation' equations can be applied to physicochemical properties, as linear free energy relationships (LFERs) and to biological properties, as quantitative structure-activity relationships (QSARs). Properties investigated by LFERs include the solubility of gases and vapours in water, the solubility of liquids and solids in water, various water/solvent partitions, all kinds of liquid chromatographic processes, and gas-liquid chromatography. The GLC study resulted in a new method for the classification of GLC phases. QSARs have been set up for skin permeation, blood-brain distribution, intestinal permeability, cell permeability, and the toxicity of gases and vapours towards mice and humans, the latter using data obtained by colleagues in the USA.

More recently, we have developed methods for the prediction of solute descriptors, including hydrogen-bond properties, and are now investigating the prediction of biological properties just from compound structure. Other on-going research includes studies on the mechanism of intestinal permeation and odor thresholds in humans, and experimental work on the solid-phase extraction of pollutants from water.

Together with Sirius Analytical Ltd. we have developed a software package that includes the prediction of solute descriptors, and thence the prediction of physicochemical and biological properties, as well as including an extensive data base of solute properties.

Another area of interest is that of solvent effects, especially the determination of solvatochromic solvent parameters using UV/visible spectroscopy.