United States
        Environmental Protection
Office of Pollution
Prevention and Toxics
March 2002
        Green  Chemistry  Expert
        System  (GCES)  Version  0.99
The Green Chemistry Expert System (GCES) is a stand-alone computer program that can be used to
select green chemicals and reactions. Green chemistry is the design of chemical products and processes
that reduce or eliminate the use or generation of hazardous substances. This new approach to pollu-
tion prevention is the central focus of the U.S. Environmental Protection Agency's (EPA's) Green
Chemistry Program, an initiative under the EPA Design for the Environment Program.

How Does GCES Assist Users?

 Identifies opportunities to eliminate or reduce the use or generation of hazardous substances
  during chemical manufacture.
 Suggests molecular modifications to minimize toxicity and provides techniques that might
  reduce hazards to human health and the environment.
 Presents technical information on green synthesis, solvent systems, reaction conditions, and
  chemical products.
 Provides a database of useful green chemistry references.
 Prints results in an easy-to-read format.

How Does GCES Work?

The five GCES modules help users build a green chemical process, design a green chemical, or
survey the field of green chemistry. The system is equally useful for new or existing chemicals and
their synthetic processes. It includes extensive system documentation describing each of the fea-
tures and how to use them.

 The Synthetic Methodology Assessment for Reduction Techniques (SMART) module quantifies
  and categorizes the hazardous substances used in or generated by a chemical reaction based on
  information provided by the user. Reactions can be modified and reevaluated to optimize their
  green  nature.
 The Green Synthetic Reactions module provides technical information on green synthetic meth-
  ods of making chemicals.
 The Designing Safer Chemicals module describes how chemical substances can be modified to make
  them safer; it is organized by chemical class, properties, and use.
 The Green Solvents/Reaction Conditions module includes technical information on green alter-
  natives to traditional solvent systems and allows users to search for green solvents based on
  physicochemical properties.
 The Green Chemistry References module allows the user  to obtain addition
  al information using a number of search strategies as well as add references
  to the module.
             ) Printed on paper that contains at least 50 percent postconsumer fiber.


             What Information Do I Need to Use GCES?
             For the SMART Module:
              The quantity of each chemical used and generated in a manufacturing process.
              The role each chemical plays in the reaction (e.g., product, feedstock, catalyst, solvent, etc.).
              Basic reaction data, including batches per year, product yield, and annual production volume.
             For the other modules, technical information on a chemical product or its manufacturing process
             might be required; the user also can browse each of these modules without entering any specific

             How Can GCES Output Be Used?
             The expert system selects chemicals and reactions that eliminate or minimize the use and production of
             hazardous chemicals. EPA uses GCES to identify pollution prevention opportunities for the synthesis of
             new and existing chemicals. Users should find the output valuable for any chemical manufacturing
             process or green chemistry initiative.

              The SMART module calculates the theoretical amount and hazard of each reaction component
               on  an individual chemical basis and then points users to  other modules for information on devel-
               oping a green alternative.
              The Green Synthetic Reactions module provides a searchable list of green  synthetic processes
               including  descriptions, keywords, and references.
              The Designing Safer Chemicals module leads the user through  a series of questions and then
               identifies molecular modifications to minimize hazard.
              The Green Solvents/Reaction Conditions module provides details on green solvents and tech-
               niques that can be used to design green reactions.
              The Green Chemistry References module provides references to additional information.

             What Type of Computer System Do I Need?
             Hardware: IBM-compatible computer running Windows 3.x, Windows 95,  or Windows 98.
              For a complete installation: 20 MB free hard drive disk space.
              For a partial installation:  5 MB free hard disk space and  15 MB on another disk, such as a remov-
               able-media drive, for the GCES external databases.
             Software: GCES is completely self-contained and requires no additional software. Some advanced fea-
             tures, such as running QSAR estimation software from within GCES (e.g., ECOSAR), require the
             installation of other EPA or commercially available software packages.

             How Can I Obtain a Copy of GCES?
             GCES is available for download at www.epa.gov/greenchemistry There is no charge for this program.

             How Can I Get More  Information?
             Technical Contact: Richard Engler
             U.S.  Environmental Protection Agency
             1200 Pennsylvania Ave., NW (7406M)
             Washington, DC 20460
             Phone: 202  564-8740
             Fax: 202 564-8679
             E-Mail: engler.richard@epa.gov
The GCES peer review has not yet been conducted according to the 1998 EPA Peer Review Guidance. EPA welcomes user comments and suggestions.