(83d) A Model-Data Driven Chemical Analysis System for Products and Associated Processes

Society, for its existence anywhere on earth, needs to use a variety of products and/or means that are directly or indirectly connected to chemicals. For example, from the time one wakes up in the morning to the time they go to sleep, products and/or means they may use are, a) directly (tooth-paste, soap, drugs, preserved milk or juice, perfume, creams for skin-care, etc.); b) indirectly-1 (cooking oil, paint, gasoline, fuel for cooking, electricity, etc.); c) indirectly-2 (air we breathe, water we drink, water we use for cleaning, soil we use for various purposes, etc.) connected to chemicals. Many of the chemicals used in the products listed above are needed and serve a specific function. However, some could also have harmful effects and their use should certainly be avoided, or, if not possible, carefully regulated below an accepted threshold. An important urgent challenge that the society faces is not only to identify which chemicals are used in which products and what harmful effects, if any do they have, but also, those that may have harmful effects, how can they be substituted or controlled with respect to their use? What is needed is a chemical analysis system.

Currently, more than one million chemicals can be found on planet earth and thousands of new chemical products are entering the global market every year. However, for only a fraction of these chemicals some of the important properties have been measured. Therefore, it is not feasible to simply perform needed chemical analysis based on measured experimental data. A more practical approach is to employ a model-data driven chemical analysis system that can quickly, efficiently and reliably identify the harmful chemicals in our products and also suggest alternatives that are more benign. The paper will highlight the current status of collected measured data, a suite of verified models to predict the missing data and the latest version of a systematic methodology for chemical substitution (1). Application of the new features will be illustrated through a case study highlighting the identity of the problem chemical, its function in the product as well as suggestions, including testing, of acceptable alternatives.

1. S Jhamb, X Liang, R Gani, GM Kontogeorgis, 2019, A Systematic Model-based Methodology for Substitution of Hazardous Chemicals, ACS Sustainable Chemistry & Engineering 7, 7652-7666