26th Annual Green Chemistry & Engineering Conference

Biocatalysis Success Stories

Organizers: Kevin Maloney, Director, Merck Process Chemistry, Rahway, NJ, USA; Jennifer Obligacion, Senior Scientist, Merck Process Chemistry, Rahway, NJ, USA

The facile access to engineered enzymes has led to the widespread adoption of biocatalysis in complex molecule synthesis in both academic as well as industrial laboratories. This session will attempt to highlight the mostly untapped potential of bio-catalysis and protein engineering in developing new synthetic methodologies that unlock new chemical spaces and are green and sustainable. In addition, the chemistry and engineering challenges associated with developing green and sustainable biocatalytic transformations in this context will be discussed, along with several success stories with its implementation.

Catalysis for CO2 Conversion

Organizers: Gonghu Li, Associate Professor, University of New Hampshire, Durham, New Hampshire, USA; Jonathan Rochford, Associate Professor, University of Massachusetts Boston, Boston, Massachusetts, USA

Carbon dioxide (CO2) is a renewable C1 feedstock for the production of chemicals, materials and fuels. Chemical reduction of CO2 has attracted extensive research interests from scientists and engineers from all over the world. However, there are few strategies available for large-scale CO2 utilization. This is mainly due to the lack of scientific breakthrough and technologies that are sufficiently mature for industrial deployment.

This symposium will focus on both the experimental and theoretical design of catalytic systems for efficient CO2 conversion and seeks to promote discussion among the participants on how to bridge the gap between theory and experiments.

AI, Machine Learning, and Computational Tools for Greener Chemistry Outcomes

Organizers: Jun Li, Senior Principal Scientist, Bristol Myers Squibb, New Brunswick, NJ, USA; Jared Piper, Director, Pfizer, Groton, CT, USA

Finding the best sequence of reactions in the synthetic route design or the most promising catalyst in a wide array of organic transformations, are key endeavors exemplifying green chemistry principles to ultimately maximize synthetic efficiency, atom economy and minimize waste production. With the advent of artificial intelligence (AI), machine learning, and predictive analytics at large, along with development of powerful algorithms in the computational quantum chemistry from first principles, progresses have been made in multiple fronts in synthetic route design and reaction science.

In route design area, both AI/machine learning method and heuristic rule-based expert system are advancing the field rapidly. Simultaneously, predictive analytics methodology using green chemistry metrics has been incorporated in the route selection process to instill sustainability from green-by-design perspective. Moving from strategic synthesis planning to reaction science at step level, predictive modeling involving multivariate statistical analysis, machine learning, and newly developed computational quantum chemistry toolkits were introduced to help unravel the mechanistic insights, screen virtual libraries of catalyst designs, and predict reaction outcomes, demonstrating the effectiveness of these predictive approaches toward reaction optimization.

These evidently consonant efforts in applying computational methods/modeling and predictive analytics for organic synthesis have drawn increasing attention from practitioners in the pharmaceutical and fine chemical industries. This led us to establish this specialized symposium with interdisciplinary interests for the betterment of green chemistry. With the overarching theme of the conference reflecting ACS GCI’s mission to advance the implementation of green and sustainable chemistry and engineering practices across the global chemistry enterprise, this session will showcase the use of the state-of-the-art AI/machine learning approaches, rule-based expert systems, computational chemistry methods, and other predictive analytics approaches, to help guide synthesis design strategies and reaction optimization in making greener and more sustainable chemistries and processes.

Wastes as Feedstocks is the New Reality

Organizers: Se Ryeon Lee, Research Group Leader; Chad Landis, Research Associate; Kristin Nuzzio, Senior Research Chemist, PPG, Allison Park, PA, USA

Converting an economy that is still largely linear (Take-Make-Dispose), to a circular economy where waste streams can be fed back into an industrial cycle will require new chemistries and innovative processes. The sources for recycling or repurposing can exist anywhere along the material lifecycle from industrial waste streams to post-consumer waste. Ideally, the recycling and repurposing could turn these waste streams into value streams for industry. The purpose of this session is to explore successful examples where waste streams have been repurposed as well as exploring potential new chemistries and innovative processes. We will also want to bring forward knowledge gaps in technical, business, and regulatory issues and how best to address them.

Making Organic Chemistry More Sustainable

Organizer: David Leahy, Associate Director, Takeda Pharmaceuticals

The development of new synthetic methodologies and strategies has been the cornerstone upon which sustainable industrial processes are built. The pure research advances arising from academia fuel the world’s industrial innovation, while also training the scientific leaders of tomorrow. This special session highlights the research of graduate students and post-doctoral fellows across the broader organic chemistry community, which has the potential to impact sustainable industrial chemistry.

Presenters in the session received travel funding from the ACS GCI Pharmaceutical Roundtable.

Advancing in-silico design for better and safer chemicals

Organizer: Jakub Kostal, Assistant Professor, George Washington University, Washington, DC, USA

Existing examples of identification of new, safer alternatives to chemicals of concern are typically not the result of systematic, rational design, but an extensive testing of functional alternatives. Such an approach is inherently slow and costly, which limits its applicability. Concurrently, over the past decades the pharmaceutical industry has started to rely increasingly on computer-aided drug design, and collaborative efforts by academia and industry have resulted in powerful computational tools to facilitate that process. This convergence poses an opportunity to develop design tools customized to minimizing biological activity of safer chemicals, which will allow industry to take advantage of computer-aided design of commercial chemicals. This session shall convene researchers in organic chemistry, computational chemistry, biochemistry and toxicology in an effort to (i) systematize the design of inherently safer and biodegradable chemicals and (ii) discuss progress in developing the computational tools required.

Rarity to Abundance: Better Metals for Catalysis

Organizer: Brad Gates, Senior Scientist III, AbbVie Process R&D, North Chicago, IL USA

Organic chemists in academia and industry routinely utilize reactions catalyzed by precious metals such as palladium, platinum, iridium, and rhodium for a number of important transformations. The cost, scarcity, and toxicity of these precious metals have led researchers to search for more sustainable alternatives. Recently, there has been an increasing level in interest in transformations catalyzed by non-precious metals such as copper, iron, cobalt, zinc and nickel. Examples of non-precious metal catalysis can be found in the petrochemical, fine chemical and pharmaceutical industries and in the preparation of fuel cells. This symposium will highlight exciting new advances in the field of non-precious metal catalysis for the development of more sustainable chemistry.

Life Cycle Analysis of Conventional and Emerging Transportation Fuels and Chemicals

Organizers: Jennifer B. Dunn, Northwestern University, Evanston, Illinois, USA; David T. Allen, University of Texas at Austin, Austin, Texas, USA

As new feedstocks and processes for conversion to liquid fuels emerge and evolve, the research community needs to be aware of them and life cycle analysis (LCA) techniques that evaluate their environmental effects relative to baseline petroleum fuels. This session will present new research in this area, covering developments in LCA methodology applied to emerging and existing transportation fuels and research results and conclusions that are research-and-development-guiding.

Two prominent examples of emerging and evolving fossil-fuel-based routes to transportation fuels are the conversion of natural gas liquids, which are co-produced along with shale gas, to transportation fuels and approaches to carbon capture and utilization-based production of liquid transportation fuels. In the first case, key LCA issues that the session could address are the upstream emissions associated with shale gas extraction which have been newly evaluated as well as examining processes that can convert natural gas liquids to transportation fuels. In the second case, LCA issues range from treatment of the waste gaseous carbon stream as either burden-free or burdened with a portion of upstream emissions, treatment of the system boundary for the carbon-capture-based system and a reference system. Indeed the reference system against which these emerging and developing technologies should be compared shifts with characterization of petroleum produced from fields world-wide, how these petroleum sources are incorporated into refineries including shares from different sources, and with the influence of regulation.

Transportation fuel LCA remains a critical topic as the production and use of transportation fuels are a significant contributor to energy consumption and greenhouse gas emissions in the United States. This session will enable attendees of the Green Chemistry and Engineering conference to stay abreast of the latest research techniques and conclusions.

Green Chemistry Increases Access to Drugs to Treat Epidemic Diseases

Organizer: Berkeley W. Cue, Jr., Adjunct Professor, Center for Green Chemistry, University of Massachusetts – Boston, Boston, MA

Drugs to treat diseases such as HIV/AIDS, malaria, tuberculosis, hepatitis C and bacterial infections, for example, are available, and for the most part affordable, in Western economies. However, in low- to middle-income countries where these diseases have reached epidemic proportions, many of these drugs are not accessible to large segments of the patient populations, due to both affordability and availability issues. Moreover, to address affordability, active pharmaceutical ingredients (API’s) of these drugs are manufactured in low-cost manufacturing countries like India and China, where poor environmental management by some manufacturers has created an environmental crisis, resulting in increasingly stringent regulatory action by their governments, fines, imprisonment of officials and closure of the most egregious plants. Even a temporary shutdown of these plants could have a big negative impact on the drug supply chain, e.g., decreased access and possibly rationing. An effective approach to protect against this outcome is needed. Green chemistry has been shown to be a powerful solution to both problems, by lowering manufacturing costs and shrinking the manufacturing environmental footprint, and may be the best option for avoiding the kinds of government actions that could interrupt the supply of these life-saving medicines.

Advances in Sustainable Plastic Degradation

Organizer: Love-Ese Chile, Bioplastic Specialist and Consultant, Grey to Green Sustainable Solutions, Vancouver, British Columbia, Canada

Sustainable (bio-derived or biodegradable) plastics have a variety of waste management and recovery options, however, there has been little development of infrastructure and technology to support these processes. This symposium aims to highlight the advances in the waste recovery part of the sustainable plastic lifecycle. Speakers will share their exploration into design strategies for enhanced biodegradation, mechanical, chemical and/or biological recycling of sustainable polymers. Participants will leave with insight into how waste management of sustainable plastics can be further developed to instigate a truly circular plastics economy.

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