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

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...

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Bibliographic Details
Published in:SAR and QSAR in environmental research 2011-10, Vol.22 (7-8), p.719-755
Main Authors: Dimitrov, S., Pavlov, T., Dimitrova, N., Georgieva, D., Nedelcheva, D., Kesova, A., Vasilev, R., Mekenyan, O.
Format: Article
Language:English
Subjects:
Biochemical oxygen demand
Biodegradation
Biological Oxygen Demand Analysis
Biotransformation
Carbon dioxide
Carbon Dioxide - metabolism
CATALOGIC
Chemicals
Computer Simulation
Environment models
Environmental degradation
environmental fate modelling
Environmental impact
Environmental Pollutants - chemistry
Environmental Pollutants - metabolism
Environmental Pollutants - toxicity
Hazard assessment
Mathematical models
Metabolic Networks and Pathways
Metabolism
Microbial degradation
Microorganisms
Organic chemistry
Oxygen demand
pathways
Prokaryotes
Risk Assessment - methods
Software
Xenobiotics - chemistry
Xenobiotics - metabolism
Xenobiotics - toxicity
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Summary: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 (CO 2 ) production, and primary and ultimate half-lives. Interpretation of the applicability domain of models is also discussed.
ISSN:1062-936X
1029-046X
DOI:10.1080/1062936X.2011.623322