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Extramural Research

2000 Progress Report: BESS, A System For Predicting The Biodegradability Of New Compounds

EPA Grant Number: R826114
Title: BESS, A System For Predicting The Biodegradability Of New Compounds
Investigators: Punch, William F.
Institution: Michigan State University
EPA Project Officer: Karn, Barbara
Project Period: November 1, 1997 through October 31, 2000
Project Period Covered by this Report: November 1, 1999 through October 31, 2000
Project Amount: $285,063
RFA: Technology for a Sustainable Environment (1997)
Research Category: Pollution Prevention/Sustainable Development

Description:

Objective:

The objective of this work is to further develop a software system called BESS (Biodegradation Evaluation and Simulation System), which can predict the biodegradability of a compound based on the structural features of that compound and the prevailing environmental conditions.

Progress Summary:

The present BESS project, funded jointly by the U.S. Environmental Protection Agency (EPA) and Procter & Gamble, is approximately 4 years old. The following goals have been accomplished:
  • The Bess program has been moved to Procter & Gamble for evaluation.

  • Client/Server architecture has been ported to P&G systems in Linux and is operating. The client is a Java, Web-based application, the server is a multithreaded C++ program.

  • The server has been further modified to address portability issues.

  • We have approximately 3,000 rules encoded in the present rule database. Of those 3,000, approximately 300 are "templates" for general compound breakdown, and the remaining are more specific rules for certain compounds.

  • Image rendering of arbitrary SMILES strings into 2D structures (Daylight software) has been introduced into the Java client so that structures (intermediate and otherwise) can be viewed by users.

  • The ISISBase database of rules is being ported to a more flexible, industry platform, in this case Oracle.

  • P&G is evaluating the effectiveness of the rule base and examining how Bess will be fielded in P&G.

  • A stand alone version of Bess (Visual Basic) has been created for local experimentation by both the users and the developers.

The main problem is the continued entry of rules. P&G is trying to get local researchers to being using the system and importing local rulesets, but this is a tedious operation. Administrative issues over synchronization and update of rule sets are being examined.

Future Activities:

Further testing in the P&G environment will be conducted. We will examine some of the Machine Learning research using the large database of rules to see if we can discern "template" rules via datamining using Genetic Algorithms. There also will be further augmentation of rulesets.

Journal Articles:

No journal articles submitted with this report: View all 3 publications for this project

Supplemental Keywords:

biodegradation, simulation, computer science, engineering, environmentally conscious manufacturing., RFA, Scientific Discipline, Sustainable Industry/Business, Environmental Chemistry, Sustainable Environment, Technology for Sustainable Environment, Biochemistry, computational simulations, biodegradation evaluation system, decision making, software system, computer science, microorganisms, modeling, enzyme transformations, biotechnology, computer generated alternatives

Relevant Websites:

http://www.csc.msu.edu/pattona/bess/html/besslogin.html

Progress and Final Reports:
Original Abstract
1999 Progress Report
Final Report

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The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.

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