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

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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 physico‐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, pKa‐values, boiling point: Biological Endpoints: toxicity towards fish, daphnia, tetrahymena, algae, bacteria and rodents, mutagenicity; Distribution: soil Sorption, bioconcentration, Henry‐Constant, Mackay (Level I); Degradation: photodegradation, biodegradability.