MP6 Quantitative Structure Activity Relationships (QSARs)
Monday, 14 November 2005: 8:00 AM - 5:30 PM in Exhibit Hall

(DIM-1117-793826) Time Dependent Biodegradation Model.

Mekenyan, Ovanes¹, Dimitrov, Sabcho¹, Nedelcheva, Daniela¹, Reuschenbach, P², Silvani, M², ¹ Laboratory of Mathematical Chemistry, University “Prof. As. Zlatarov”, Bourgas, Bulgaria² BASF Aktiengesellschaft, Product Safety – Regulations, Toxicology and Ecology, Aktiengesellschaft, Germany

ABSTRACT- The rate of biodegradation of organic chemicals necessary for regulatory purposes as well as for industry requires development of a model for predicting the extent of biodegradation at different time frames, including half-live and the 10 days window. Conceptually this implies expressing the rate of catabolic transformations as a function of time. The attempt to explain time dependence of biodegradation will be presented. The biodegradation model was formulated assuming the first order kinetics for catabolic transformations. The mathematical formalism combined with simulator of metabolic logic of catabolism allows simulation of integral biodegradation data (BOD, CO2 production) as well as metabolism (biodegradation pathways, amount of metabolites, etc.) at different time frames. The performance of the simulator of the metabolic logic of catabolism based on kinetic biodegradation data provided by industry will be demonstrated.

Key words: biodegradation, catabolism, QSBR