Project Details:

Modelling Lifetime and Degradability of Organic Compounds in Soil and Water Systems

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 reactivityof chemicals was conducted with an emphasis on accuracy, limitationsand suitability of recently developed quantum chemical calculation techniques.Also quantum chemical calculation techniques were applied for estimatingthe degradability of organic compounds and recommendations for use ofthese techniques was made. The project was presented during the conferenceon Degradation Processes in the Environment, May 1998, Croatia and publishedin the Proceedings of the Conference [Invited lectures published inPure Appl.Chem.70(7), 1319-1394 (1998)]. A presentation of this project was alsodelivered at the Pellston Conference on environmental persistence, organizedby the Society for Environmental Toxicology and Chemistry (SETAC), July1998, Fairmont Hot Springs, Canada. A report on the main findings andconclusions of the conference has been prepared and submitted in June2001 for publication. IUPAC Technical Report entitled 'Modeling lifetimeand degradability of organic compounds in air, soil, and water systems',Pure Appl.Chem.,73(8), pp. 1331-1348 (2001).

Project completed