COMPUTATIONAL METHODS FOR THE ESTIMATION OF SOLUTION PROPERTIES OF ORGANIC POLLUTANTS

The distribution and subsequent concentration in specific compartments of the environment of organic pollutants is determined by the polluta nts' physicochemical properties. Since the atmospheric, aqueous and bi ological compartments are of major concern from the public health stan dpoint, the vapor/water and water/nonpolar compartment properties are of interest. Currently, such properties are estimated from structure u sing additive structure-property models. Such models are of limited ac curacy when properties for new and interesting compounds are needed. C omputer simulation methods based on more fundamental principles provid e better estimates and mechanistic information. Some of these methods are discussed here.