INNOVATIONS IN GREEN CHEMISTRY: THE APPLICATION OF COMPUTATIONAL MODELING IN SUSTAINABLE PROCESSES

• DOI: https://doi.org/10.22533/at.ed.5691125310310

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• Abstract: Computational modeling has been a powerful tool for implementing sustainable practices in chemical processes. The first case study discusses the choice of green solvents based on computational simulations, highlighting the effectiveness of deep eutectic solvents (DESs) and their natural variants (NADESs) in improving CO₂ biocatalysis. The second study addresses the optimization of synthetic routes and crystallization in the pharmaceutical industry, using the CAMbD method to reduce environmental impacts and improve process efficiency. Finally, the third study exemplifies the application of computational modeling in predicting toxicological properties and exposure to chemicals, contributing to the creation of safer and more sustainable products. Computational modeling allows for a more rational and effective approach, aligned with the principles of Green Chemistry, such as the prevention of environmental impacts and the reduction of toxicological risks.