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Chemistry International
Vol. 24, No. 1
January 2002


Highlights from Pure and Applied Chemistry

Modeling Lifetime and Degradability of Organic Compounds in Air, Soil, and Water Systems ( IUPAC Technical Report)

by A. Sabljic and W. Peijnenburg
Pure and Applied Chemistry, Vol. 73, No. 8, pp.
1331-1348 (2001)

Degradability of organic compounds in air, soil and water is the most important factor for evaluating possible adverse effects to humans and the environment. The primary degradation process in the troposphere is the reaction with the hydroxyl radical. For water and soil compartments, the primary degradation process is biodegradation.

The objectives of this report are (i) to review published models and their evaluation studies, (ii) to perform an in-house evaluation of general models for estimating tropospheric degradation and biodegradation of organic compounds, and (iii) to recommend reliable procedures for estimating degradability of organic compounds in the environment.

The extensive evaluation procedure has shown that the most accurate method for estimating tropospheric degradation is Atkinson's group contribution method. Although this method has some limitations, it seems to be the method of choice. A viable alternative to Atkinson's method is a direct calculation, performed today almost routinely, of the reaction rate constants with hydroxyl radicals. Recently, a methodology based on reliable semi-empirical potential energy surfaces was developed that enables the calculation of reaction rate constants within a factor of 2 of their measured values. A PLS model and a set of 7 biodegradation rules have been found to be the most reliable in estimating complete biodegradation of organic compounds. However, it is recommended to use all four evaluated methods to estimate biodegradation in the environment. If their results agree, such estimates are very reliable.



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