Which Molecules Are Key for a Sustainable Chemical Industry?

  • Author: ChemistryViews.org
  • Published: 21 July 2019
  • Copyright: Wiley-VCH Verlag GmbH & Co. KGaA
  • Source / Publisher: ChemRxiv
thumbnail image: Which Molecules Are Key for a Sustainable Chemical Industry?

Planning supply chains in the chemical industry can help to improve sustainability by including renewable feedstocks and by reusing and reducing waste products. Integrating waste steams back into the supply chain provides new chemical feedstocks. To use those efficiently within the industry, a wide range of possible reaction networks needs to be evaluated. The number of possible compounds and reactions in these networks is huge and can, thus, best be treated with computational approaches.

Alexei A. Lapkin, Cambridge Centre for Advanced Research and Education in Singapore and University of Cambridge, UK, and colleagues have screened a large chemical database with over 105 million compounds and identified "strategic" compounds which are promising for a circular economy. The team used graph theory to describe the molecules' properties within the reaction network and used a specific search algorithm (an isolation forest search algorithm) to identify the strategic molecules. The team evaluated, e.g., the number of reaction "links" connecting the molecule to others, how central the molecule is within the reaction network, and the amount of the compound that is needed in the industry.


The strategic compounds (569 in this case) are well-connected to molecules from waste streams by less than three reaction steps and could, for example, be converted to pharmaceutically active molecules. Renewable feedstocks could be transformed into these strategic molecules to be optimally used in the industry. According to the researchers, their method extends the use of reaction network analysis to the general problem of developing new reaction pathways based on new chemical feedstocks.


 

Article Views: 1241

Sign in Area

Please sign in below

Additional Sign In options

Please note that to comment on an article you must be registered and logged in.
Registration is for free, you may already be registered to receive, e.g., the newsletter. When you register on this website, please ensure you view our terms and conditions. All comments are subject to moderation.

Article Comments - To add a comment please sign in

Bookmark and Share

If you would like to reuse any content, in print or online, from ChemistryViews.org, please contact us first for permission. more


CONNECT:

ChemistryViews.org on Facebook

ChemistryViews.org on Twitter ChemistryViews.org on YouTube ChemistryViews.org on LinkedIn Sign up for our free newsletter


A product of ChemPubSoc Europe (16 European Chemical Societies)and Wiley-VCH