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 pollutantsʹ physicochemical properties. Since the atmospheric, aqueous and biological compartments are of major concern from the public health standpoint, the vapor/water and water/nonpolar compartment properties are of interest. Currently, such properties are estimated from structure using additive structure—property models. Such models are of limited accuracy when properties for new and interesting compounds are needed. Computer simulation methods based on more fundamental principles provide better estimates and mechanistic information. Some of these methods are discussed here.