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Computer Aided Solvent Design For Pollution Prevention
Industrial solvents whose continued use raises concern for worker health and toxics in the environment need to be replaced cost-effectively. Program for Assisting the Replacement of Industrial Solvents, Version 2 (PARIS II) is a software tool created to address this need, and may be run on any Windows 9x/NT/2000/XP systems. This software tool identifies pure chemicals or designs chemical mixtures that can serve as alternatives to more hazardous substances currently in use. The "greener" solvents formulated by PARIS II have improved environmental properties, but can perform as well as the solvents they were designed to replace.
The theoretical basis for the PARIS II program is the observation that the mathematical expressions governing solvent behavior are universal, and that the performance of each solvent is quantified by a number of coefficients representing various physical and chemical properties, e.g., viscosity, diffusivity, activity coefficients, etc. The solvent's features used by PARIS II include dynamic and equilibrium properties, environmental behavior (air index and environmental index), and performance and safety requirements. By applying this representation to solvent design, PARIS II can identify alternative solvents by matching coefficients rapidly. A ranked list of replacement solvents can be created within minutes. PARIS II provides a cost-effective approach to pollution prevention because users do not have to change equipment or modify their chemical processes in order to adopt safer, "greener" solvents.
The U.S. EPA is working on the next version of this software tool, PARIS III. PARIS III will be made available to all users in the scientific community to freely download and install on their own computer systems.
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Harten, P.F., and G. Salama, "PARIS II, the Search for Cleaner Solvent Replacements for RCRA Chemicals," CleanTech, Vol. 4, Number 11, 20(2004).
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