IUPAC

The persistence of commercial chemicals in their fate in the environment is one of the most important factors in evaluating their fate in the environment as well as their possible adverse effects Reliable risk assessment methods that accurately predict reactivity in aqueous and soil systems for large sets of chemicals are therefore essential. The main objective of this project is to critically analyze all available models and approaches for estimating reactivity of chemicals. All models will be evaluated in terms of their accuracy and limitations

A critical analysis of available models and methods for estimating reactivity of chemicals was conducted with an emphasis on accuracy, limitations and suitability of recently developed quantum chemical calculation techniques. Also quantum chemical calculation techniques were applied for estimating the degradability of organic compounds and recommendations for use of these techniques was made. The project was presented during the conference on Degradation Processes in the Environment, May 1998, Croatia and published in the Proceedings of the Conference [Invited lectures published in Pure Appl. Chem. 70(7), 1319-1394 (1998)]. A presentation of this project was also delivered at the Pellston Conference on environmental persistence, organized by the Society for Environmental Toxicology and Chemistry (SETAC), July 1998, Fairmont Hot Springs, Canada. A report on the main findings and conclusions of the conference has been prepared and submitted in June 2001 for publication. IUPAC Technical Report entitled 'Modeling lifetime and degradability of organic compounds in air, soil, and water systems', Pure Appl. Chem., 73(8), pp. 1331-1348 (2001).

Project completed