A Model-Data Driven Chemical Analysis System for Products and Associated Processes

Currently, more than one million chemicals can be found on planet earth and thousands of new chemicals-based products are entering the global market every year. Many of the chemicals used in these products serve specific functions and are therefore included in the synthesized product. Some of these chemicals, however, could have harmful hazardous effects, while for others, better functioning alternatives may be available. Therefore, an analysis-based method to identify and substitute chemicals that are classified as hazardous or may have lower economic potential is needed. This paper presents a model-data based chemical analysis method for chemicals-based products and their associated processes. A large database of chemicals has been developed to identify hazardous chemicals. A link to a library of property models has been established to fill out gaps in measured property data. A flexible work-flow for analysis has been developed to identify and substitute chemicals within the product and/or its associated process. The main concepts and tools are highlighted through two case studies.