Rijksinstituut voor Volksgezondheid en Milieu RIVM
Abstract
In this report the results are presented of an investigation on the feasibility of developing an expert system for calculating compound specific physical-chemical parameters and predicting the rates of intercompartimental transport processes and abiotic and biotic transformations on the basis of the structure formula of a given compound. The most important applications of an expert system environmental chemistry are the assessment of the fate and behaviour of both new and existing chemicals within the framework of the legislation on chemical substances considered dangerous tot the environment and the derivation of standards for maximal allowed concentrations of chemical substances in all environmental compartments. First of all an inventarisation is made of the information that is available on: a-databases containing information on mainly physical-chemical parameters, b-Quantitative structure-activity relationships (QSARS) and c-Additional data needed for setting up the expert system. Thereupon, a possible outline of such a system is briefly discussed. It is concluded that at the moment sufficient data are available to enable the development of an expert system environmental chemistry ; the performance of such a system can most likely be increased by using QSARS based on elementary structural parameter, most of which at the moment need further development.RIV
