Sustainable Replacements for PFAS

Per- and polyfluoroalkyl substances (PFASs), a large class of organofluorine compounds and materials, are an important emerging class of persistent environmental pollutants with harmful environmental and human health impacts. The identification, assessment, replacement, and remediation of PFAS chemicals and materials is an urgent global sustainability grand challenge that will require the adoption of new knowledge-centric computing systems to converge many disparate scientific disciplines and technologies to accelerate computational and experimental workflows. Critically, the recent expansion of the PFAS class definition from thousands to over a million compounds and materials has further complicated the task as multiple class definitions are now simultaneously under consideration by different regulatory agencies. Given the size of the chemical and materials space now potentially labelled as PFAS, it is an enormous challenge for individual scientists, single institutions, and even collective industries to assess if they have a PFAS challenge, determine how large it is, and know how to handle it. The world is struggling to find answers to fundamental questions about PFAS, which have scaled beyond the capabilities of our traditional discovery paradigms. To develop replacements and solutions quickly to meet the demand for positive sustainable outcomes, requires an approach to chemical innovation processes that is much quicker than traditional methods. Addressing the PFAS challenge will require an unprecedented convergence of tools, technologies, domain expertise, and stakeholders. We believe that the only feasible path to identification, assessment, replacement, and remediation of per- and polyfluoroalkyl substances (PFAS) chemicals and materials on the timescale required is the adoption of Accelerated Discovery methods. These methods center around the use of knowledge-centric systems and tools based on data informatics, intelligent simulation, and artificial intelligence to ingest, organize, measure, and deploy PFAS-related knowledge from a diverse array of sources, experts, and stakeholders in an accessible way. This expedited process involves two parts: an open PFAS toolkit with a focused ecosystem of contributors to accelerate knowledge capture and development of PFAS chemicals and a concerted effort to drive research into replacement and remediation.

IBM along with four partners - OntoChem, the University of Pittsburgh, Cornell University, and NuMat Technologies (with additional guidance from the Semiconductor Industry Association PFAS Consortium and the Division of the National Toxicology Program – National Institute of Environmental Health Sciences) was recently awarded a 2022 Convergence Accelerator Phase 1 award by the National Science Foundation to help build out and demonstrate these capabilities.

The PFAS Toolkit for Innovating Replacements (PFASTIR) program will converge knowledge-centric systems, computational tools, and multiple scientific disciplines to develop data and tools to accelerate the design of environmentally sustainable chemicals, materials, and processes intended to replace, capture, and/or destroy PFAS chemicals and materials. Our vision includes the construction of tools like a PFAS knowledge hub with comprehensive coverage of PFAS chemicals, including classifications, associations with roles and applications, physicochemical properties; predictive models for physicochemical properties, transformations under environmental and industrial conditions, environmental and toxicology endpoints, selective capture by absorbent materials; and a framework for a multi-dimensional level-of-knowledge assessment of PFAS molecules and classes to reveal important knowledge gaps.