ACS Green Chemistry Institute®

20th Annual GC&E Sneak Peak- Part 1

Blog Post created by ACS Green Chemistry Institute® on Apr 20, 2016

The sessions in this year’s 20th Annual GC&E Conference are packed with the latest research and discoveries in green chemistry and engineering. Take a look through the sessions – as described by the organizers themselves – to learn more about what real-world challenges will be addressed at the 20th anniversary event.

 

Session: Green Chemistry and Medicinal Chemistry are Miscible!

Organizer: Dan Richter, Principle Scientist, Pfizer Global R&D       

 

Contrary to popular belief medicinal chemistry can be carried out in a much more sustainable manner than history would suggest.  The days of plowing through a synthesis to obtain enough material for screening are over.  The time to target is the most important factor in drug discovery and application of green chemistry to this process is imperative in order to expedite compound advancement.  From improving synthetic routes, to new technologies offering safer methodology and processing, all the way to using predictive tools to reduce the number of target molecules made, green chemistry fits right in!  This upcoming session at the 20th GC&E conference in Portland will highlight these aspects and more with presentations covering implementation of green chemistry within molecular design, flow chemistry and synthesis.

 

Session: Data Uncertainty in Predictive Toxicology and Alternative Assessments

Organizer: Jakub Kostal, Faculty Research Scientist, The George Washington University

 

So, this year we would like to focus on data quality in the context of alternatives assessments and safer chemical design. Experimental (or predicted) values are rarely 'tagged' with error bars, which often leads to an exaggerated confidence or belief in the answer the model or experiment has yielded. Data-sharing, while extremely beneficial to the scientific community, has exacerbated this problem. The issue is particularly obvious when we face a series of incongruent data for the same observable, but it is equally important to consider whether we need to reconcile conflicting data or whether we have one value/answer to go on. Our session will showcase different strategies that we can use to tackle the problem of data uncertainty and make it work for us in a way that is meaningful from a regulatory perspective and model development.

 

Session: Sustainable Strategies for Organic Synthesis Using Biocatalysis

Organizer: Animesh Goswami, Research Fellow, Bristol-Myers Squibb

 

The synthetic chemicals enhanced and enriched human lives albeit with unintended adverse consequences. Many synthetic processes use highly toxic chemicals, generate large amounts of waste, are energy intensive, and are unsustainable. Chemical reactions in living organisms, on the other hand, avoid highly toxic chemicals, generate minimum waste, carried out under ambient conditions with minimum energy, and the net result is sustainability of natural systems. The key to the success of chemical reactions in living organisms is catalysis by a group of proteins called enzymes. Enzymes catalyze myriads of reactions in nature to build complex molecules from simple ones and vice versa. It has been known for more than a century that many enzymes can catalyze reactions of unnatural substrates in vitro. Increasing numbers of these biocatalytic reactions are being reported, e.g. hydrolysis and transesterification of esters, reduction of ketone, conversion of ketone to amine, and aliphatic or aromatic hydroxylation. In recent years, many biocatalysis based organic synthetic processes have been commercialized for the production of basic chemicals to pharmaceuticals, e.g. acrylamide, Atorvastatin, Saxagliptin, and Sitagliptin. Like their natural reaction counterparts, these enzyme catalyzed organic synthetic reactions are selective and ‘green” resulting in increased efficiency and reducing waste thus advancing sustainability. Lately, the power of natural enzymes have been greatly enhanced by modifying them using the so-called “directed evolution” techniques which greatly improved the productivity and selectivity of biocatalysts. The goal of this session is to cover all aspects of sustainable strategies for organic synthesis using biocatalysis, e.g. identification of novel biocatalytic reactions, development of biocatalytic processes, industrial application of biocatalysis, and directed evolution of enzymes for extending and improving biocatalysis.

 

Session: Alternative assessment and de novo design

Organizers: Hans Plugge, Senior Toxicologist, 3E Company and Longzhu Shen, Postdoctoral Research Associate, Yale University

 

The aim of this symposium is to accentuate the similarities between alternatives assessment and de novo green chemistry design while maintaining their essential distinctions. Both aim at selection of alternatives to existing chemicals with lesser toxicity while maintaining functionality. De novo design uses chemicophysical principles to design chemicals with reduced toxicity profiles while maintaining functionality.  Alternatives assessments instead explore the existing “library” of chemicals to identify greener alternatives.

 

Both de novo design and alternative assessment work off a multitude of databases used to derive their input data.  Databases range from classical in vivo data through in vitro data to toxicogenomics.   Incorporation of structure and physical chemistry data round out the input data.  Data gaps are filled using QSAR, Read-Across and molecular toxicology, among others.

 

In de novo design all of these data are incorporated using cheminformatics and computational chemistry into a probabilistic model which is used to derive the a priori characteristics of new chemicals.  Both alternative and de novo designed chemicals then undergo a screening hazard assessment, followed by a regulatory risk assessment incorporating exposure and toxicological information.  Regulatory risk analysis then possibly derives a SNUR (Significant New Use Rule) based on information submitted in a PMN (PreManufacture Notice) for new chemical (uses). A sustainability phase including economics and Life Cycle Assessment then follows.

 

Alternative assessment is a short term (10+ years) solution depending on existing chemicals, which de novo designed chemicals will gradually replace, until such time when nearly all chemicals will have been designed de novo, based on green chemistry principles.  The symposium will showcase the different elements of de novo design and alternative assessment of chemicals, which will be detailed in a continuum of presentations.  A proposed regulatory framework showing how de novo design and alternative assessment interact is appended as a flowchart.  The organizers can be reached at hplugge@3ecompany.com and longzhu.shen@yale.edu.

 

CO2 Utilization by Design: From Molecular Catalysis to Surface Chemistry

Organizers: Professor Gonghu Li, University of New Hampshire

 

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. This symposium will feature twelve talks by researchers working in the field of CO2 utilization. In particular, Drs. Aaron Appel, Jay Agarwal, Alfredo Angeles-Boza, and Jonathan Rochford will present their exciting research using molecular catalysts in photocatalytic and electrocatalytic CO2 reduction. These molecular catalysts are usually coordination compounds of transition metals, including Ru, Re, Mn, Fe, Co and Ni, that can efficiently reduce CO2 into CO and/or formic acid at modest energy cost. The four talks by Drs. N. Aaron Deskins, Neetu Kumari, Matthew Finn, and Gonghu Li will be focused on CO2 utilization by heterogeneous systems, with an emphasis on CO2 activation on metal oxide surfaces and single-site catalysts. Potential strategies for CO2 capture will be discussed by Drs. Qingzhao Shi and Chamila Gunathilake. In the broader context of solar fuel research, Dr. Matthew Pellow will present his research on life cycle emissions assessment of CO2 reduction, while Dr. Joel Haber will discuss his recent work on the development of innovative photoanodes for solar fuel production. This symposium will serve as an exciting educational platform to broadly disseminate knowledge and concepts of sustainability and green chemistry/engineering.

 

 

 

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