Guest Column | January 7, 2025

Goodbye Forever After: From Simulations Come Real Promise For PFAS Solutions

By Arman Zaribafiyan

Chemical simulations powered by artificial intelligence — and a trifecta of companies — may be the beginning of the end for “forever chemicals.”

Once lauded as a miracle of modern science, per- and polyfluoroalkyl substances, commonly known as PFAS, are currently at the epicenter of an increasing number of serious global health concerns and pose an existential threat to Earth’s food and water supplies, as well as many fragile ecosystems. In an ironic twist, the very attributes that make these virtually indestructible chemicals — boasting anti-degradation qualities that make consumer and industrial products more effective and durable — have instead created one of the most pressing, multigenerational environmental challenges that has ever existed.

In a bleak summation, these so-called “forever chemicals” have done, and are doing, their job too well — with severe ramifications.

PFAS were made to repel oil, grease, water, and heat, becoming prevalent in a variety of materials with broad applications from household paint to waterproof clothing, shampoo, and non-stick cookware. Without the capacity to decompose naturally, these roughly 15,000¹ substances accumulate in our bodies and the environment, contaminating both land and waterways while entering the food chain through crops and wild/farmed animals and fish. The concentrations of harmful, long-lasting formulations are also having a profound impact on human health, with increases in cancer, reproductive challenges, liver damage, and other conditions linked to exposure. A 2023 study by Emory University² revealed the presence of measurable levels of PFAS chemicals in the blood samples of newborns shortly after birth.

Today, more than 97%³ of Americans have PFAS in their systems.

Chemical Reaction

With a seemingly perpetual cycle of detrimental effects, there is now a global consensus and sustained movement across the public and private sectors to dramatically reduce and ultimately eliminate PFAS on a scale that is commensurate with accelerating contamination rates worldwide. The dire consequences of these forever chemicals will continue to reverberate until bold measures are taken not only to stem the tide but also curb their usage from the outset through the production of less harmful and more ecofriendly chemicals.

While concerns⁴ for the apparent risks associated with PFAS have been voiced for decades, in the U.S. alone, the harmful effects⁵ gained attention in the 2000s with major manufacturers voluntarily phasing out certain compounds. U.S. EPA provisional health advisories began in 2009, with increasing state and federal regulations enacted in subsequent years. As of 2024, the EPA finalized a range of mandates, such as designating certain PFAS as hazardous substances and establishing national primary drinking water regulations targeting two older toxic chemical compounds — perfluorooctane sulfonic acid (PFOS) and perfluorooctanoic acid (PFOA). As a future safeguard, the agency also established new limits on the combination of certain chemicals developed as PFAS alternatives.

The EU is also taking significant measures to quell the PFAS surge. In 2023,⁶ delegations from Denmark, Germany, the Netherlands, Norway, and Sweden proposed far-reaching restrictions on PFAS emissions, products, and manufacturing, which are continuing rollout. New mandates have also been placed upon member states of the European Environment Agency to ensure compliance with an updated Drinking Water Directive.⁷ Chemicals are also regulated through the EU’s REACH⁸ framework, managed by the European Chemicals Agency (ECHA).⁹

Economic implications for PFAS are mind-boggling but vary widely, with overall cost projections¹⁰ for mitigating these toxic chemicals reaching $17.5 trillion annually. The enormity of the PFAS issue is stretching the limits of our current technical and scientific capabilities. These are complex, multifaceted problems that require creative solutions to combat existing contamination, innovation to reverse and reduce the damage done, and the development of responsible alternative solutions to address market demand. Fully addressing the forever chemical challenge on a comprehensive level and macro scale has been previously thought both financially and technologically implausible.

From a public sector and socioeconomic standpoint, one would be hard pressed to find an area of greater need for human ingenuity, determination, and focus. With these stakes, the call to action has been resoundingly loud and clear, and there has been an uptick in global leadership and cross-industry collaboration that are demonstrating the transcendent value of joining forces to achieve common, ambitious goals against tremendous odds.

Boldly Going…

While scientists possessed the knowledge and creativity to conceptualize these chemicals in the late 1940s, they were unaware of their creations’ extraordinary lifespan and the resounding ripple effect they would have. Yet, even if they understood these unintended consequences, the insights, technologies, and dynamic processes needed to break down PFAS were another eight decades away. Advancements within only the last two years in AI, computational chemistry, and scalable compute power — graphic processing units (GPUs) in the cloud — have upended the paradigm for the ultimate eradication of PFAS.

A showcase example is the remarkable work underway through a forward-thinking partnership between SandboxAQ, Amazon Web Services (AWS), and Accenture that is leveraging AI and advanced computing at scale to identify effective PFAS remediation pathways. This cloud-supported computational chemistry process facilitates macro-level, complex simulations of chemical reactions more quickly, economically, and effectively than that of traditional wet lab experiments.

This approach is showing encouraging signs with the ability to model chemical reactions with dramatically improved accuracy by breaking a complex simulation into smaller components and massively parallelizing calculations in the cloud. The power of parallelism allows far more exploration of scenarios than possible in the physical realm. SandboxAQ’s cloud platform combined with the expansive cloud infrastructure of AWS, supported by Accenture’s experience with PFAS chemistry simulation, serves as a powerful engine to conduct this granular analysis.

As evidence, these joint efforts have yielded a record-breaking computational chemistry simulation, powered by more than a million cores, allowing previously unseen levels of accuracy in analyzing the bond-breaking energy requirements for three of the most common PFAS molecules, which was previously considered impossible. The simulation’s incomparable power and scale generate vast amounts of high-quality data that SandboxAQ’s Large Quantitative Models (LQMs) can use to analyze PFAS and other chemicals with unprecedented detail — down to their most fundamental building blocks — revealing how these toxic chemicals can be broken down into harmless elements. The same technologies can also accelerate the development and testing of PFAS replacements, bringing timely, costly, cumbersome materialsscience experimentation from the lab world into the digital world.

In addition to helping reverse the damage done to the environment and our health, the fight against PFAS has created incredible possibilities for revolutionizing R&D, sustainable product development, and business growth across industries. Progress thus far suggests a potential new viable path for exciting possibilities, including faster drug discovery, food innovation, new battery materials, solar power, and beyond.

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About The Author

Arman Zaribafiyan leads product for AI simulation platforms at SandboxAQ. He joined the company following the acquisition of Good Chemistry, which he founded and served as CEO. Throughout his career, he has directed strategic partnerships and cutting-edge R&D collaborations with Fortune 100 companies in various roles as a technology and product leader. He earned his Ph.D. in electrical and computer engineering from UBC, where he received the prestigious Mitacs fellowship for his research on hybrid quantum computing.

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Goodbye Forever After: From Simulations Come Real Promise For PFAS Solutions

Chemical Reaction

Boldly Going…

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