Solvent Replacement for Green Processing. Part II: Computer Simulation

This web site summarizes the solvent substitution resources currently available on the internet. A list of programs developed for property prediction, solvent replacement studies, and reaction design is also included.

Adapted from Julie Sherman, Bain Chin, Paul D.T. Huibers, Ricard Garcia-Valls, and T. Alan Hatton*, Solvent Replacement for Green Processing, Environmental Health Perspectives 106(Suppl 1), 253-271 (1998).

*Massachusetts Institute of Technology
Department of Chemical Engineering
Room 66-309
Cambridge, MA 02139-4307

As computers become more pervasive and increasingly powerful, one would expect that specialized programs and databases would be developed to assist in a wide variety of research efforts. This is true in the search for solvent alternatives, and in this section we review the application of computers in solvent substitution studies, covering computer-aided molecular design of new solvents, methods developed for the prediction of physical properties, methods for predicting less precise chemical characteristics such as toxicity and carcinogenicity, and computer-aided design of alternative synthetic pathways. These tools may assist the scientist in two ways; 1) the optimization of the design process can be performed with more complex constraints than could otherwise be handled, and 2) the elimination in some cases of the need for time-consuming and costly physical or chemical property measurements by the use of estimation techniques for properties of interest. 

Table 1. Programs developed for property prediction, solvent replacement studies, and reaction design.

Organic Synthesis

Process Simulation

Property Prediction

Table 2. Solvent Substitution Resources on the World Wide Web.

Enviro$en$e (

Sponsors: U.S. Environmental Protection Agency (EPA), Department of Defense Strategic Environmental Research and Development Program (DoD SERDP), Arlington, Virginia

Enviro$en$e attempts to provide a single repository for pollution prevention, compliance assurance, and enforcement information data bases. Included are pollution prevention case studies, technologies, points of contact, environmental statutes, executive orders, regulations, and compliance and enforcement policies and guidelines. A major component of Enviro$ense is the data base umbrella architecture for "solvent alternatives." Enviro$en$e information may be used to implement pollution prevention and solvent substitution programs, ensure compliance with environmental laws and regulations, solve enforcement cases, and develop research projects. The search engine is capable of searching multiple web servers, and offers assistance in preparing a search.

The Enviro$en$e Project has a number of links to various Solvent Substitution Data Systems (, including the Integrated Solvent Substitution Data System (ISSDS) ( which facilitates access to solvent alternative information from multiple data systems through a single, easy to use command structure, the Solvent Alternatives Guide (SAGE), the Hazardous Solvent Substitution Data System (HSSDS) (, an on-line, comprehensive system of product information, material safety data sheets, and other related information on alternatives to hazardous solvents and related subjects, the Joint Service Pollution Prevention (P2) Technical Library, the DoD Ozone Depleting Chemical/Substance Information Exchange, and the Solvent Handbook Database System (SHDS) ( a database providing access to environmental and safety information on solvents used in maintenance facilities and paint strippers. SHDS contains empirical data from laboratory testing. The Solvents Database (SOLV-DB) (, will help you find a wide variety of data on solvents quickly and easily. If you are a Process Engineer, SOLV-DB will help you make intelligent choices about which solvent will do the job -- without leaving a legacy of problems. If you are a "Hands-On" User of solvents, SOLV-DB will help you understand what you are dealing with, and help you find out how to handle the materials wisely. If you are an Environmental Engineer, SOLV-DB will help you determine your responsibilities under routine conditions, and in case of accidents. If you are a member of the General Public, SOLV-DB will help you locate basic facts about materials of concern, and help you appreciate the trade-offs involved in solvent selection. The Materials Compatibility Database (MATCOMPAT) provides laboratory test data to assist in the implementation of ODC-free alternative solvents that are compatible with materials used in electronic assemblies.

SAGE (Solvent Alternatives Guide) (

Sponsor: Research Triangle Institute, Research Triangle Park, North Carolina

SAGE is a comprehensive guide designed to provide pollution prevention information on solvent and process alternatives for parts cleaning and degreasing. SAGE does not recommend any ozone depleting chemicals. SAGE is an interactive computer program designed to provide alternatives to solvent cleaning after asking specific questions about the current cleaning processes and materials. Options are ranked numerically according to their potential for successfully fulfilling the specific cleaning needs. Detailed descriptions of the cleaning technologies will be provided by SAGE in addition to vendor information.

CAGE (Coating Alternatives Guide) (

Sponsor: Research Triangle Institute, Research Triangle Park, North Carolina

CAGE is a pollution prevention tool for small- and medium-sized businesses and State technical assistance program representatives. CAGE is an expert system and information base designed to recommend low-emitting alternative coating technologies to coatings users. In addition, CAGE provides summarized information on recommended alternatives. The expert system asks the user several questions about their current coating process and tries to match up alternatives that fit the user's operating conditions.

Joint Service Pollution Prevention (P2) Technical Library (

Sponsor: Naval Facilities Engineering Service Center, Port Hueneme, California

The Joint Service P2 Technical Library is comprised of three main elements:

1) The Joint Service P2 Opportunity Handbook was designed to identify available "off-the-shelf" pollution prevention (P2) technologies, management practices, and process changes that will reduce the amount of hazardous waste and solid waste being generated at joint service industrial facilities.

2) The P2 Equipment Book is valuable for identifying commercially available P2 technologies already being purchased or evaluated by the Navy. In it you will find equipment summaries containing detailed information on equipment characteristics, implementation requirements, benefits, associated costs, and contacts for further assistance.

3) The Defense Logistics Agency (DLA) Environmental Products Catalog is a user-friendly publication which clearly suggests alternatives to previously used products or processes. These alternatives may be non-ozone depleting, less toxic, or promote recycling and waste minimization. The catalog also has an extensive contacts section which will help customers request additional information.

Pacific Northwest Pollution Prevention Resource Center (

Sponsor: Pacific Northwest Pollution Prevention Resource Center, Seattle, Washington

The PPRC works to protect public health, safety and the environment by supporting projects that result in pollution prevention and toxics use elimination and reduction. They sponsor the Pollution Prevention Technology Reviews, covering alternative pollution prevention technologies that have been proven successful through actual research and demonstration projects ( The 1996 series of reviews focused on cleaning as a part of manufacturing. Additional reviews are planned in the future. The technology reviews offer automatic connections to projects listed in the Research Projects Database, links to other relevant internet sites and extensive bibliographies. The review series is intended for manufacturers, researchers and others interested in the details of new cleaning technologies. These reviews are divided into several sections to make it easier for users to locate information of interest. Each review includes an overview of the technology, technical and economic performance, an identification of research that has been done and discussion of gaps in the existing research. The topics covered are: Aqueous Cleaning, Supercritical Carbon Dioxide Cleaning, "No-Clean" Technology, Cleanliness Measurement Methods, cleaning-related projects in the Pollution Prevention Research Projects Database, and other cleaning-related internet sites.

Waste Reduction Resource Center (

(new link in January 1998:

Sponsor: Waste Reduction Resource Center, Raleigh, North Carolina

The WRRC's clearinghouse staff provides access to and supports the collection of waste reduction information. The clearinghouse collection contains over 8,000 journal articles, case studies, technical reports, books, and video tapes. You may read or download the bibliography. The topics cover all general industry categories, manufacturing processes, hazardous waste streams, and water and air discharges. Specific information includes economical and technical data, process descriptions, waste reduction techniques, and implementation strategies. The collection also contains information on municipal recycling, solid waste reduction, environmental audits, and perspectives in pollution prevention. In addition, the WRRC has listings of numerous electronic bulletin boards providing information on environmental issues and technologies. An example is the guide, Solvents - The Alternatives (, summarizing existing cleaning technologies, equipment and cleaning procedures. Included are tables representing a cross section of products available and where additional information can be obtained.

Environmental Software Resource Guide (

Sponsor: Environmental Software Cooperative, Ventura, California

The Environmental Software Resource Guide™ is a database application containing information on approximately 2,200 software products for the environmental management field, and over 600 environmental software vendors. This resource is currently being used by a wide range of public agencies, private companies and environmental consultants around the globe. The database is drawn from a wide variety of sources; product availability and other information is verified annually through direct vendor surveys.

A Brief Survey of Pollution Prevention Software

Sponsor: Battelle Seattle Research Centers. Report prepared for Idaho National Engineering Laboratory, Idaho Falls, Idaho, September, 1993.

A number of available software packages are useful for implementing pollution prevention in manufacturing processes. These packages apply to different organizational levels of decision making (policy, management or operations), and reflect different degrees of pollution prevention orientation. For example, while some packages are explicitly designed for pollution prevention, others do not explicitly include pollution prevention components, but could still be useful if applied to pollution prevention. This survey’s purpose is to identify gaps in the available packages that represent opportunities for software development and to identify particular software packages that represent opportunities for value added extension or enhancement. To this end, this survey has located software packages that represent opportunities for development or that illustrate the current state of the market. It describes these packages in terms of the following two characteristics: 1) the explicit inclusion of pollution prevention functions; and 2) the ability to support structured learning, so that users can learn about their production processes and how to incorporate pollution prevention measures into those processes.

This survey identified thirty-one software packages that merited consideration. Of these, 20 were identified as having at least one of the above characteristics. Eleven others are also included in the final list, because they represent potential opportunities for further development efforts or because they are representative of the software found.

Clean Process Advisory System (

Sponsors: Co-developed by the National Center For Clean Industrial And Treatment Technologies (CenCITT), Houghton, Michigan, the AIChE / Center for Waste Reduction Technologies (CWRT), New York City, and the National Center for Manufacturing Sciences (NCMS), Ann Arbor, Michigan.

The Clean Process Advisory System (CPAS) is a system of software for efficiently delivering information on clean technologies and pollution prevention methodologies to the conceptual process and product designer on an as-needed basis. The system is meant to address the challenge of incorporating environmental considerations into conceptual process and product design, where the majority of the waste can be reduced in a cost effective manner.

Environmental Professional's Homepage (

Sponsor: GZA GeoEnvironmental Technologies, Inc., Newton, Massachusetts

This site is designed specifically for environmental consultants and remediation professionals. It contains links to the following information: Government Agencies, Federal; Government Agencies, State; Regulations References, Federal; Health and Safety Issues; Professional Associations; Conferences Bulletins, Announcements; The EP Virtual Desktop; Legislation, Federal; Search Engines; and EPA-ERTP Training Courses.

RiskWorld (

Sponsor: Tec-Com, Inc., Knoxville, Tennessee

An international World Wide Web publication covering news and views on risk assessment and risk management, containing risk-focused news articles, government reports, paper abstracts, Web site profiles, and more. This site also contains links to sources of software for risk analysis, toxicology and site remediation.

Some Other Useful Links

Software Tools for Pollution Prevention - Battelle
CWRT Separation Technologies Tool
GNET - The Global Network of Environment & Technology
Pollution Prevention Directory - MedAccess Corp.
Environmental Software Resource Guide
Useful Environmental Links - Harding Lawson Associates
Environmental Software Warehouse
EXTOXNET - The EXtension TOXicology NETwork
New Software - RiskWorld
GREEN CHEMISTRY AT WORK. Products can be made from glucose instead of benzene
Green engineering: AI pioneers cutting a trail - IEEE
Developing environmental technology---cooperatively - CHEMTECH 1996, 26(4), 9-15.
Hazardous Solvent Replacement Program - ORNL
Pollution and Technology Links - Environmental Data Resources Inc.

Last modified March 31, 1998 by Paul Huibers. To add your site to this list, please email me at