Numerical Modeling of Chemical Compounds’ Fate and Kinetics in Living Organisms: An Inverse Numerical Method for Rate Estimation from Concentration

Abstract

Emerging chemical compounds are ubiquitous in all environmental compartments and may pose a risk to biota ecosystems. The quantification and prediction of environmental partitioning of these chemicals in various environmental compartment systems (water, sediments, soil, air, biota) is an important step in the comprehensive assessment of their sources, fates, and not finally of their uptake potential by various living organisms of ecosystems. Any numerical solution that has as a final goal “prediction” requires a large number of experimental data. In case of environmental studies of chemical compounds, monitoring most studies is costly, time-consuming, and requires both qualified personnel and high- precision equipment. Finding a suitable numerical model that could predict the fate of chemicals could be extremely useful, facilitating those environmental scientists, users, managers, authorities, and corresponding decision-makers for a more conscious use of these substances, thus protecting the environment and biota. Considering the mentioned disadvantages regarding chemical compounds’ monitoring, the aim of this research is to find numerical solutions that enable the prediction of such chemical compounds’ fate under different environmental compartments and the uptake potential by living organisms as plants. The concept of the inverse numerical method was used in order to find chemical compounds’ rate of accumulation in various environ- mental matrixes and potential uptake by living organisms, all starting from the chemical compounds’ concentrations.