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Predictive chemical deformulation flips the formulation challenge

Andrea Jacobs, Senior Manager, CAS Product Management
photo of bottles depicting cosmetic formulations

Deformulation is the process of determining the exact composition of known products. Starting from known relative proportions of ingredients, precise amounts of each ingredient are determined. Deformulation is also known as chemical reverse engineering. 

Chemical product deformulation enables organizations to:

  • Extrapolate new recipes from existing formulations.
  • Improve competitive intelligence.
  • Benchmark competitive products.
  • Identify counterfeits.
  • Develop private-label products.

While researchers have turned to machine learning for the discovery and optimization of chemicals and materials, deformulation is typically performed experimentally with the help of analytical chemistry methods. The relatively limited amount of structured data available for chemical formulations hinders many AI-driven deformulation efforts. Much of the widely available formulation data is incomplete and inconsistent in its records of ingredients and their amounts. 

Training predictive models to enable rapid, data-driven suggestions of formulation recipes 

The Industrial Engineering Chemistry Research publication, Toward Predictive Chemical Deformulation Enabled by Deep Generative Neural Networks, shows that it is possible to train unsupervised generative models, variational autoencoders (VAEs), to enable rapid data-driven suggestions of formulation recipes. 

A VAE neural network trained with CAS scientist-curated formulation data learns meaningful representations of formulations in various product classes such as antiperspirants and oral care that performed better on average than more conventional approaches. The article states that this approach "produces estimates that are significantly more accurate than nearest neighbor methods, extrapolates better to formulations that are significantly different than previously seen formulations, and provides a way to leverage large datasets for industrially relevant capabilities."  

The curated formulations in the CAS Content Collection™ offer consistent and highly structured representations of the formulations and chemical identities of their components. Due to unique curation processes that utilize both specialized technologies and scientific expertise, CAS can consistently identify each formulation's chemical components, their groupings, and their amounts. The authors report that “without the CAS dataset, the practical validation of these generative methods for deformulation applications would not have been possible.” 

Explore these findings in the full publication, "Toward Predictive Chemical Deformulation Enabled by Deep Generative Neural Networks". 

Interested in achieving more accurate deformulation predictions? CAS Custom Services tailors our specialized technologies, scientific expertise, and unparalleled content to meet your unique needs.  

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Hidden greenhouse gas emissions in plant growth 

Lisa Babcock-Jackson, Information Scientist at CAS
Willem Schipper, Owner, Willem Schipper Consulting
fertilizer agrochemicals blog hero image

Cows take much of the blame for food’s greenhouse gas emission problem, but plant-based foods also have a greenhouse gas footprint that no one talks about.  While livestock is a big contributor, the “hidden aspects” like fertilizer production also contribute to the 13.7 billion metric tons of CO2 equivalents generated by our food system.

The fertilizer, plant supplements (nitrogen, phosphorus, potassium, etc.), and soil management practices are hidden contributors.  While nitrogen, phosphorus, and potassium are crucial for agriculture, their sources, production, and supply chains contribute to greenhouse gas emissions.


See what the experts have to say on the latest scientific and market trends for phosphorus recycling and sustainable fertilizer production. Join us on November 9th at 9 a.m. EDT for a lively and informative webinar: Register


Ammonia has very large GHG emissions

While the world’s population continues to grow, not surprisingly a 2019 FAO report predicts that the demand for nitrogen for fertilizer will continue to increase.  For fertilizers, traditional ammonia production methods (like the Haber-Bosch process) drive the availability of ammonia fertilizers but also generate significant carbon dioxide production. However, much of the methods to meet that demand are currently focused on traditional ammonia production practices, which would continue to increase greenhouse gas production. 

Greener ammonia production is possible

There is much research underway to develop greener ammonia production. This can be done by generating its feedstock hydrogen electrochemically with sustainable power. However, chemistry offers more advanced concepts as well, for example, by either photochemical or electrochemical reduction of nitrogen. Figure 1 characterizes the direct electrochemical reduction of nitrogen. The analysis of Hochman et al found that the direct electrocatalytic approach was less expensive than the alternative with electrolysis of water and Haber-Bosch.

sustainable nitrogen fixation
Figure 1: Direct catalyzed synthesis of ammonia from water and nitrogen powered by renewable energy (Source: Gal Hochman, Al. S, et al, Potential Economic Feasibility of Direct Electrochemical Nitrogen Reduction as a Route to Ammonia ACS Sustainable Chemistry & Engineering 2020 8 (24), 8938-8948. 

Incentivizing green ammonia production

From an economic point of view, the European Commission is planning tariffs on carbon dioxide emissions for imports of goods. The tariff plan is the EU’s solution to prevent importers from having advantages over EU-producers subject to strict climate change policies. These laws will phase in over three years commencing in January 2023 through the end of 2026. 

Natural gas price instability and the current geopolitical climate are strong innovation drivers for Europe to find alternatives to natural gas-based ammonia production. Together with more affordable large-scale electrolysis to generate ammonia, this will make green ammonia competitive soon.

Reliance on phosphorus as a natural resource

The last few years have brought reports of “the phosphorus crisis.” Affordability for farmers, pollution, overuse of fertilizers, and geopolitical control of phosphorus natural resources are all recognized as part of the problem. There is also the question of the amount of phosphate rock that can be mined and how “good” is it?  

This becomes a food and water security issue which will only increase with population growth. The costs of managing phosphate water pollution are high as are the toxic effects of resulting algal blooms.

Phosphorus recycling: a circular economy opportunity

Wastewater offers a prime source of secondary phosphorus: it needs to be taken out, thus also providing access for its recovery. Recycling phosphorus from wastewater, biosolids, and sewage ash starts with methods such as chemical precipitation and using microorganisms for enhanced biological phosphorus removal.

Since 2001, there has been an overall increase in published scientific literature on wastewater treatment methods associated with fertilizer nutrient recovery (Figure 1). Biological treatment processes are the most popular in the literature followed by physical methods and chemical methods. Nutrient recovery is one aspect of the overall complex process of phosphorus recycling.

wastewater treatment categories
Figure 2: Scientific literature on wastewater treatment methods associated with fertilizer nutrient recovery 

Struvite precipitation is an increasingly popular method to remove phosphate from wastewater. While it improves the performance of the wastewater treatment plant – its phosphorus recovery potential is low.

However, taking phosphate out of wastewater is one side of things, but getting it back in a usable form is the next challenge, especially when targeting existing fertilizer classes. Traditional fertilizer production pathways have limited applicability to turn recovered materials into drop-in market products. 

Various methods to make fertilizers out of sewage sludge or sludge ash are in an advanced stage of development. These processes often start with a phosphate-containing waste and then undergo significant chemical transformations to obtain materials that can be in the value-chain. For example, phosphorus recycling technologies can have large energy requirements (including intensive drying or concentration steps) that need to be managed.

Learn more

What do the experts say about how scientific and market trends are converging for more sustainable fertilizer production?  See unique insights on greener ammonia production and phosphate recycling from Dr. Willem Schipper from Willem Schipper Consulting and Dr. Lisa Babcock-Jackson from CAS. 

Register for our latest webinar “Market and Science Trends in Sustainable Fertilizers” on November 9th at 9:00 a.m. EDT. 

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Emerging Market and Science Trends in Sustainable Fertilizers Production

Lisa Babcock-Jackson, Information Scientist at CAS
Willem Schipper, Owner, Willem Schipper Consulting
fertilizer webinar hero image

If you are producing fertilizers, phosphates, or any of our critical agricultural products, you know sustainability is a big challenge. Join us for the latest in phosphate recycling, sustainable ammonia production, and alternative fertilizer production. Gain insight into the latest market, scientific research, and publication trends that reveal the opportunities ahead.
 
Join Willem Schipper from Willem Schipper Consulting and Lisa Babcock-Jackson from CAS as they reveal opportunities ahead that are reshaping waste management and agriculture efforts.

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October 31, 2022

Metals, Alloys, and Salts - Mining a Wealth of Inorganic Chemistry with CAS SciFinderⁿ

Learn essential techniques on how to search for inorganic compounds in CAS SciFinder. See advanced techniques for controlling structure search precision, and the use of indexing concepts to identify applications and more.

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