title: Predicting biodegradation.
abstract: Biodegradation is important for natural and industrial cycling of environmental chemicals. Industries and government regulators increasingly seek to know the fate of chemicals in the environment and thus prevent potential negative impacts on human or ecosystem health. However, millions of organic compounds are known, and most will remain unstudied with respect to biodegradation. This necessitates the development of organized biodegradation information coupled with predictive methods. Biodegradation prediction methods are being developed using the information contained in the University of Minnesota Biocatalysis/ Biodegradation database. Heuristic rules are derived from compiled biodegradation information. Additional rules are generated by deconstructing compounds into a set of the 40 most common organic functional groups. The rules consist of deriving biochemically plausible catabolic reactions for each of the functional groups. More complex compounds, containing multiple functional groups, are analysed using higher order rules requiring prioritizing enzymatic attack and reactions cleaving functional groups. While biodegradation prediction, like weather prediction, will never be perfect, it can be an important tool for guiding industry, regulators and experimentalists.
authors.affiliation: Center for Biodegradation Research and Informatics, University of Minnesota, St Paul 55108, USA. wackett@biosci.cbs.umn
authors.forename: L P
authors.initials: LP
authors.lastname: Wackett
authors.forename: L B
authors.initials: LB
authors.lastname: Ellis
mesh_terms: D001419:Bacteria / Q000378:metabolism*; D001673:Biodegradation, Environmental; D016208:Databases, Factual; D004785:Environmental Pollutants / Q000378:metabolism*; D009930:Organic Chemicals / Q000378:metabolism*; D011237:Predictive Value of Tests
chemical_list: D004785:Environmental Pollutants; D009930:Organic Chemicals