Simulation of chemical metabolism for fate and hazard assessment. II CATALOGIC simulation of abiotic and microbial degradation

Abstract

The unprecedented pollution of the environment by xenobiotic compounds has provoked the need to understand the biodegradation potential of chemicals. Mechanistic understanding of microbial degradation is a premise for adequate modelling of the environmental fate of chemicals. The aim of the present paper is to describe abiotic and biotic models implemented in CATALOGIC software. A brief overview of the specificities of abiotic and microbial degradation is provided followed by detailed descriptions of models built in our laboratory during the last decade. These are principally new models based on unique mathematical formalism already described in the first paper of this series, which accounts more adequately than currently available approaches the multipathway metabolic logic in prokaryotes. Based on simulated pathways of degradation, the models are able to predict quantities of transformation products, biological oxygen demand (BOD), carbon dioxide (CO₂) production, and primary and ultimate half-lives. Interpretation of the applicability domain of models is also discussed.

Keywords:

• biodegradation
• pathways
• environmental fate modelling
• CATALOGIC

Acknowledgements

We acknowledge the contribution made by NITE Japan, BASF, ExxonMobil Corporation, Givaudan and The DOW Chemical Company in providing experimental data, expertise and/or financial support for the development of the CATALOGIC 301C and 301F models.