Structure-fate relationships of organic chemicals derived from the software packages E4CHEM and WHASSE.
A risk assessment of chemicals is to be performed on the basis of the model EUSES, developed by the Commission of the European Union. The model package E4CHEM (Exposure Estimation for Potentially Ecotoxic Environmental Chemicals), developed in 1984-1992, is presented and applied in this paper as a model which allows a model-supported evaluation of chemicals. E4CHEM consequently does not have the wide applicability and technical comfort of the more recently developed model EUSES. The simulation models of E4CHEM characterize the chemical behavior in the environment by many aspects. Hence, there is a need to condense all of these aspects to get a clear impression of what will be the fate of the chemicals. Starting with the already published concept of exposure maps, we will discuss how partial orders may be helpful in establishing generalized structure-fate relationships. The software WHASSE is applied.
Brüggemann
Rainer
R
Department Ecohydrology, Leibniz-Institute of Freshwater Ecology and Inland Fisheries, Müggelseedamm 310, D-12587 Berlin, Germany. brg@igb-berlin.de
Restrepo
Guillermo
G
Voigt
Kristina
K
D002625:Chemistry, Organic; D003198:Computer Simulation; D004787:Environmental Pollution / Q000517:prevention & control; D008956:Models, Chemical; D015394:Molecular Structure; D055601:Organic Chemistry Phenomena; D018570:Risk Assessment; D012984:Software; D013329:Structure-Activity Relationship