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Estimation of exposure and ecotoxicity related parameters by computer based structure-property and structure-activity relationships



Toxicological and environmental chemistry 40 (1993), pp.57-69 : Abb.,Tab.,Lit.
ISSN: 0277-2248
ISSN: 0092-9867
Journal Article
Fraunhofer IUCT ( IME) ()
computer; ecotoxicity; estimation method; physio-chemical property; QSAR

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 physio-chemical data, a software-system (SAR-Programme) has been developed comprising more than 90 estimation models for endpoints considered relevant in environmental assessment. The approach is based on quantitative structure-activity relationships (QSARs). Two major aspects were emphasized when developing the SAR-Programme: (1) The implemented models were tested for their validity and application range. (2) The QSARs are accessible by a user-friendly, exclusively menudriven programme package. The following endpoints are included: Physico-Chemical Data: log POW, vapour pressure, water solubility, pK-values, boiling point: Biological Endpoints: toxicity towards fish, daphnia, tetrahymena, algae, bacteria and rodents, mutagenicity: Distribution: soil sorption, bioconcentration, Henry-Constant, Mackay (Lev el I); Degradation: photodegradation, biodegradability.