Abstract
A system called E4CHEM (Exposure and Ecotoxicity Estimation for Environmental Chemicals) was developed for comparing the potential environmental hazards of chemicals. Essential parts of the system are models which describe transport and transformation of chemicals in various environmental media. The models allow for estimating appropriate descriptors of mobility, accumulation and persistence on the base of the substances’ physico-chemical properties. Cluster analysis was applied to the results of a surface water model in order to classify chemicals into groups with similar environmental fate. Studies on a set of substances with various chemical structures show that the mapping from structure information into fate descriptors may be restricted to simple relationships, e.g., among homologues. A concept for identifying reference compounds for groups with typical environmental fates is also discussed.
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© 1987 D. Reidel Publishing Company
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Brüggemann, R., Matthies, M., Rohleder, H. (1987). Structure/Environmental Fate Relationships. In: Kaiser, K.L.E. (eds) QSAR in Environmental Toxicology - II. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3937-0_3
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DOI: https://doi.org/10.1007/978-94-009-3937-0_3
Publisher Name: Springer, Dordrecht
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