A kinetic model for predicting biodegradation

• Published in: SAR and QSAR in environmental research Vol. 18; no. 5-6; pp. 443 - 457
• Main Authors: Dimitrov, S., Pavlov, T., Nedelcheva, D., Reuschenbach, P., Silvani, M., Bias, R., Comber, M., Low, L., Lee, C., Parkerton, T., Mekenyan, O.
• Format: Journal Article
• Language: English
• Published: England Taylor & Francis Group 01.07.2007
• Subjects: Bacteria - metabolism; Biodegradation; Biodegradation, Environmental; BOD; Carbon Dioxide - metabolism; CATABOL; Computer Simulation; Environmental fate; Half-Life; Kinetics; Models, Biological; Models, Chemical; Oxygen - metabolism; Regression Analysis; Structure-Activity Relationship
• ISSN: 1062-936X; 1029-046X
• DOI: 10.1080/10629360701429027

Biodegradation plays a key role in the environmental risk assessment of organic chemicals. The need to assess biodegradability of a chemical for regulatory purposes supports the development of a model for predicting the extent of biodegradation at different time frames, in particular the extent of ultimate biodegradation within a '10 day window' criterion as well as estimating biodegradation half-lives. Conceptually this implies expressing the rate of catabolic transformations as a function of time. An attempt to correlate the kinetics of biodegradation with molecular structure of chemicals is presented. A simplified biodegradation kinetic model was formulated by combining the probabilistic approach of the original formulation of the CATABOL model with the assumption of first order kinetics of catabolic transformations. Nonlinear regression analysis was used to fit the model parameters to OECD 301F biodegradation kinetic data for a set of 208 chemicals. The new model allows the prediction of biodegradation multi-pathways, primary and ultimate half-lives and simulation of related kinetic biodegradation parameters such as biological oxygen demand (BOD), carbon dioxide production, and the nature and amount of metabolites as a function of time. The model may also be used for evaluating the OECD ready biodegradability potential of a chemical within the '10-day window' criterion.