ESTIMATION OF EXPOSURE AND ECOTOXICITY RELATED PARAMETERS BY COMPUTER-BASED STRUCTURE-PROPERTY AND STRUCTURE-ACTIVITY-RELATIONSHIPS

The risk assessment of chemicals requires comprehensive data material, which often is not available. In order to provide substitutes for the lacking experimental ecotoxico-logical and physico-chemical data, a s oftware-system (SAR-Programme) has been developed comprising more than 90 estimation models for endpoints considered relevant in environment al assessment. The approach is based on quantitative structure-activit y relationships (QSARs). Two major aspects were emphasized when develo ping the SAR-Programme: (1) The implemented models were tested for the ir validity and application range. (2) The QSARs are accessible by a u ser-friendly, exclusively menudriven programme package. The following endpoints are included: Physico-Chemical Data: log POW, vapour pressur e, water solubility, pg(a)-values, boiling point: Biological Endpoints : toxicity towards fish, daphnia, tetrahymena, algae, bacteria and rod ents, mutagenicity; Distribution: soil sorption, bioconcentration, Hen ry-Constant, Mackay (Level I); Degradation: photodegradation, biodegra dability.