Building a roadmap for safer and sustainable material chemistries: Addressing the PFAS problem through informatics and data-driven chemistry

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Abstract Scientific research increasingly demonstrates that chemicals and materials essential for everyday products threaten natural systems and human health. Transitioning to sustainable, circular, and low-carbon economies depends critically on having safer chemicals available. We propose that materials scientists should also account the impact of the health hazards of chemicals associated with the synthesis, processing, and manufacturing of materials. These include molecular precursors for synthesis of new materials chemistries and chemicals used in various stages of materials processing and manufacturing such as solvents and persistent, accumulative, and highly hazardous. Per- and polyfluoroalkyl substances are examples of harmful chemicals that pose health and environmental risks. A major challenge is finding safer yet functional alternatives that also the meet necessary performance requirements in sustainable materials design and development. The exploration space to discover these is prohibitively large to explore. Hence, we are at a critical inflection point and a paradigm shift is needed to include the development of safer chemicals as part of the equation to accelerate the adoption of safer and more sustainable chemical materials. Using such chemicals as an example, we describe an accelerated data-driven framework for designing safer material chemistries that ensures technical functionality and provide a holistic approach to sustainability. Graphical abstract Highlights The development of sustainable materials needs to take into account the chemicals that appear at different stages of material synthesis, processing, and manufacturing, including molecular precursors, solvents, and PFAS containing compounds. We describe an accelerated data-driven framework for designing safer material chemistries that also accounts for the impact of chemicals to ensure technical functionality and provide a holistic approach to sustainability. Discussion To create a safer and sustainable materials ecosystem rapidly, one must address many competing and conflicting environmental, economic, and social consequences, requiring new paradigm for materials research. We argue that materials informatics provides a framework to meet an expanded definition of materials performance that includes multiple metrics of functionality and the safety of chemicals used in materials synthesis, processing, and manufacturing. The power of this new research paradigm for materials innovation lies through discoveries that make it more feasible to address environmental and social impacts at the front end of material discovery, design, and deployment.