Investigating the mechanics of multimedia box models: how to explain differences between models in terms of mass fluxes?
The simple mathematical structure of multimedia fate models makes it possible to change the process descriptions and geometry of such models relatively easily. With different versions of a model, the effect of a process or compartment that is included in one version of the model but excluded in another version can be investigated. Here, a new method for performing such a model comparison in a quantitative way is presented. Based on the mass balances for the two model versions, it can be shown that, for a compartment contained in both model versions, the difference between a chemical's concentrations in this compartment is related directly to the difference in those mass fluxes that have different rate constants in the two models. Moreover, it is possible to identify the contributions to the concentration difference that stem from individual mass fluxes so that the concentration difference can be tracked back to specific differences in the process descriptions of the two models. This flux analysis method is illustrated with two versions of a unit-world model, one with and one without a vegetation compartment. With DDT and six polychlorinated biphenyl (PCB) congeners as example chemicals, the differences of the chemicals' concentrations in air and soil caused by the vegetation compartment are explained by using the flux analysis method. The future potential of the method for comparing not only versions of the same model but also models of different structure is discussed.
Scheringer
Martin
M
Institute for Chemical and Bioengineering, Swiss Federal Institute of Technology Zürich, CH-8093 Zürich. scheringer@tech.chem.ethz.ch
Wegmann
Fabio
F
Hungerbühler
Konrad
K
D003634:DDT / Q000032:analysis; D004785:Environmental Pollutants / Q000032:analysis*; D005544:Forecasting; D007306:Insecticides / Q000032:analysis; D008962:Models, Theoretical; D019212:Multimedia; D011078:Polychlorinated Biphenyls / Q000032:analysis
D004785:Environmental Pollutants; D007306:Insecticides; D003634:DDT; D011078:Polychlorinated Biphenyls