Abschätzung des umweltchemischen und ökotoxikologischen Verhaltens von Stoffen durch computergestützte Analyse von Struktur und Verhalten sowie von Struktur und Wirkung

Risk assessment of chemical requires comprehensive data material, which often is not available. To provide substitutes for the lacking experimental ecotoxicological and physico-chemical data, a software-system (SAR-System) has been developed comprising more than 90 estimation models for relevant endpoints. The approach is based on quantitative structure-activity relationships (QSAR). Two major aspects characterize the SAR-System: 1. The implemented models were tested for their validity and application range. 2. The QSARs are accessible by a menu-driven programme package. The following endpoints are included: Phisico-Chemical Data: 1-Octanol/water-partition-coefficient log psubow, vapour pressure, water solubility, pKsuba-value, boiling point. Biological Data: toxicity towards fish, daphnia, tetrahymenae, algae, bacteria and mammals, mutagenicity. Distribution: soil sorption, bioconcentration, Henry-Constant, Mackay (Level 1). Degradation: photodegradation, biodegradability