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  4. Estimation of exposure and ecotoxicity related parameters by computer based structure-property and structure-activity relationships
 
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1993
Journal Article
Title

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

Abstract
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.
Author(s)
Nendza, M.
Jäckel, H.
Müller, M.
Gies-Reuschel, A.
Klein, W.
Journal
Toxicological and environmental chemistry  
DOI
10.1080/02772249309357931
Language
English
IUCT  
Keyword(s)
  • computer

  • ecotoxicity

  • estimation method

  • physio-chemical property

  • QSAR

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