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

 

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Umweltwissenschaften und Schadstoff-Forschung : UWSF. Zeitschrift für Umweltchemie und Ökotoxikologie 5 (1993), No.1, pp.11-18 : Abb.,Tab.,Lit.
ISSN: 0934-3504
ISSN: 1865-5084
German
Journal Article
Fraunhofer IUCT ( IME) ()
biological data; degradation; distribution; physico-chemical data; QSAR

Abstract
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.

: http://publica.fraunhofer.de/documents/PX-3038.html