Identification of Strategic Molecules for Future Circular Supply Chains Using Large Reaction Networks

Abstract

Networks of chemical reactions represent relationships between molecules within chemical supply chains and promise to enhance planning of multi-step synthesis routes from bio-renewable feedstocks. This study aims to identify <i>strategic molecules</i>in chemical reaction networks that may potentially play a significant role within the future circular economy. We mine a commercially available database in order to assemble a network of chemical reactions. We describe molecules within the network by a portfolio of graph theoretical features, and identify strategic molecules with an isolation forest search algorithm. In this work we have identified a list of potential strategic molecules and indicated possibilities for reaction planning using these. This is exemplified by a potential supply chain of functional molecules from bio-waste streams that could be used as feedstocks without being converted to syngas. This work extends the methodology of analysis of reaction networks to the generic problem of development of new reaction pathways based on novel feedstocks.