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Enabling Green Chemistry—6 Ways Scientific Software Support Sustainability

April 21, 2023
by Jesse Harris, Digital Marketing Coordinator, ACD/Labs

If you think about it, chemistry has been a major source of many environmental problems. Fossil fuels, plastic pollution, holes in the ozone, and ecotoxic pesticides can all be traced back to chemical plants and chemistry labs. While we didn’t always understand how chemicals impacted the environment, we now know that scientists have a duty to be environmentally responsible.

This is where green chemistry comes in—an approach that aims to design chemical processes and products that are environmentally sustainable and safe for human health. However, applying the principles of green chemistry can feel intimidating, especially to scientists who are not used to applying this concept.

Luckily there are a wide variety of software tools that can support scientists who want to improve the sustainability of their research. But before exploring the applications of software to sustainable chemistry, it is worth first discussing the fundamentals of green chemistry.

What are the Principles of Green Chemistry?

Green chemistry is the practice of reducing the use or generation of hazardous substances in chemical processes. The goals of green chemists include:

  • Decreasing the amount and harmfulness of chemical waste
  • Creating more environmentally friendly products
  • Avoiding the release of greenhouse gases

Green chemistry and environmental chemistry are sometimes confused but are quite distinct. Environmental chemists analyze compounds found in the environment and explain how chemicals affect natural processes or ecosystems. Green chemists are more focused on synthetic chemistry than fieldwork or analytical chemistry.

One popular framework in this field is the 12 principles of green chemistry. Paul Anastas and John Warner originally proposed them in the book “Green Chemistry, Theory and Practice” published in 1998. Since then, these concepts have become rules of thumb for scientists who want to reduce the environmental impact of their chemistry. Institutions like the American Chemical Society and the European Commission have also advocated for these 12 principles.

Here, we will explore six of these principles in more detail and discuss how scientific software supports sustainability.

Prevention—Eliminating Waste with Scientific Software

What kind of chemical waste is easiest to treat? The one you didn’t create in the first place!

The first principle of green chemistry is “prevention”. Chemists should design synthetic pathways to reduce the amount of waste they generate. This also applies to research scientists who can reduce the environmental impact of their work by avoiding unnecessary experiments.

How software can help: researchers can prevent waste by using software predictions instead of running real-life experiments. Property prediction software like PhysChem Suite that can predict the solubility, pKa, and logP of chemicals without experimental measurement can help avoid waste.

Reduce Use of Hazardous Chemicals of Your Syntheses

Chemistry often requires the use of hazardous chemicals. Strong acids and bases can cause burns, heavy metal catalysts are toxic, and many solvents are flammable. In fact, many of the chemicals we use in organic synthesis are chosen because they are highly reactive, such as hydride donors and Grignard reagents.

While these chemicals are necessary, chemists should try to find alternatives when possible. This may mean substituting reagents or developing alternative synthetic routes. Within pharmaceutical R&D, development teams are responsible for improving synthetic methods, which includes increasing yield and efficiency. Considering chemical hazards can help reduce the environmental impact of manufacturing processes.

How software can help: There aren’t enough hours in the day to test every possible method to make a molecule. High throughput experimentation (HTE) supported by Katalyst D2D allows research teams to investigate a broader range of synthetic routes, quickly. This can lead to more sustainable synthetic methods that avoid using environmentally harmful reagents.

Designing Safer Chemicals

Is your chemical product hazardous? Hopefully, the answer is “no,” but developing safe compounds while meeting functional needs can be challenging. Many chemicals react with unintended biological targets, which can cause environmental harm.

This is particularly important for chemicals that will be exposed to the environment, such as agrochemicals, paints, or coatings. Surfactants used in dish or laundry detergents are a fascinating example: the chemicals need to retain their function while in use, but they also need to degrade after they go down the drain.

See how Unilever is applying computational chemistry to create more environmentally friendly products.

How software can help: synthesizing and testing novel chemicals is a tremendous amount of work, especially if these molecules fail safety testing once they are made. Using predictive toxicity software such as Tox Suite allows you to use chemical structures to predict aquatic toxicity, mutagenicity, hERG inhibition, and more; supporting scientists that want to develop safer products.

Solvents—Reducing Volume and Risk with Scientific Software

Solvents are a means to an end in chemical synthesis. Some solvents are better than others for specific reactions or are more expensive, but the first goal is a that the reaction works.

This is not true when it comes to green chemistry. By weight, solvents are the main ingredient in almost all organic chemistry reactions, which is why “safer solvents and auxiliaries” is one of the 12 principles of green chemistry. Researchers have found that some solvents, such as short-chain alcohols, are relatively innocuous, while halogenated solvents are hazardous to the environment. Scientists should switch to less harmful solvents and reduce the total volume used (when possible).

Liquid chromatography can use a massive amount of organic solvent. Developing a separation method that avoids hazardous solvents and decreases the solvent needed will reduce your environmental impact.

How software can helpMethod Selection Suite combines predicted and experimental information to identify chromatographic conditions optimized for your needs. This decreases the environmental impact of your final method and reduces the number of experiments needed to optimize it.

Innovating with Renewable Feedstocks

Petrochemicals are the foundational building blocks used to create many products we take for granted. Fuels, plastics, and even medicine have relied on non-renewable feedstocks for many years. Now that oil reserves are becoming depleted, we must transition to renewable starting materials.

Unfortunately, switching to renewables can be challenging. An example of this is using recycled plastics. Everyone loves recycling, in theory, but incorporating recycled material into new products requires extra steps to ensure the final product meets safety and performance standards.

Scientists must use their knowledge and ingenuity to develop better ways to incorporate more recycled material into their products.

How software can help: NMR software from ACD/Labs can be used to analyze recycled materials so they can be used in new plastic products. This is demonstrated by Steve Clemens, a scientist at NOVA Chemicals who uses macros in the software to ensure recycled polyethylene meets quality needs.

Reduce Derivatives

Synthesizing complex molecules takes many steps. Some reactions can’t be avoided, but some can. Each step requires additional solvent, energy, and reagents, so shorter synthetic pathways are often better than longer ones.

For example, avoiding specific protection and deprotection reactions is sometimes possible. Protecting groups are substructures that can be added to reactive sections of a molecule to prevent unwanted side products. Complex synthetic pathways will often use multiple protecting groups throughout a synthesis. Is it possible to avoid or consolidate some of these protection/deprotection steps without compromising yield or purity?

These question are challenging. In the case of pharmaceutical research, the development team, who include process chemists and engineers must find the synthetic method that will be used in manufacturing. Avoiding these unnecessary protection/deprotection steps both improves efficiency and reduces environmental impact.

How software can help: Luminata supports development teams in developing better synthetic pathways by allowing scientists to review experimental results across multiple routes. Researchers can use this information to find methods that maximize performance while avoiding unnecessary derivatives.

Applying Sustainable Science Software

Green chemistry is a rich field with many unanswered questions. Chemists should take advantage of all the tools possible to find more environmentally friendly methods of producing chemicals. While this work is challenging, it supports a growing body of knowledge that will lead to a more sustainable world.

Learn more about how software can support sustainable chemistry.

One Reply to “Enabling Green Chemistry—6 Ways Scientific Software Support Sustainability”

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