Simple Chemistry Tools for the Circular Economy
One of the underpinning principles of the circular economy is increasing the use of renewable materials. The use of bio-based materials drives regeneration. It also helps to address the 45% of greenhouse gas emissions associated with materials production and usage, according to a report by the Ellen MacArthur Foundation.1
The chemistry of this shift in materials is profound. However, simple tools are beginning to appear which help the industrial chemist plan effectively.
One such tool is the BioLogicTool 2 developed by a group headed by Professor Thomas J. Farmer at the Green Chemistry Centre of Excellence, York University in the UK. Professor Farmer presented on this at the recent online conference sponsored by the Royal Society of Chemists Formulation Science and Technology Group—“Keeping It Green in Personal Care.” 3
If we are to make progress against climate change targets, such software tools need to be readily available to the working materials chemist.
This is completely straightforward using BIOVIA software solutions. Here we show how to implement the BioLogicToolusing BIOVIA Pipeline Pilot and BIOVIA Notebook.
An Improved van Krevelen Diagram
The key finding of the BioLogicTool is that it is all about heteroatoms! Petrochemicals have few if any of these atoms. Indeed, most of the effort in our current chemicals production is introducing them into our chemical products to get the performance we require.
This is especially apparent in a simple 2D diagram where the heteroatom content (by percent weight) appears on the Y-axis versus molecular weight on the X-axis.
Figure 1 shows such a diagram (see, for example, Figure 4 of Lie et al., endnote 2), except in this instance we see it displayed in an interactive HTML5 Dashboard developed using BIOVIA Pipeline Pilot.
The difference between the petrochemicals (black diamonds), almost all of which lie along the Y=0 axis, and the other two classes is immediately apparent. The “Platform Molecules” (blue circles) are the new bio-based materials, some of which seem obviously more natural starting points for synthesizing the products of the chemicals industry (green squares).
A Reaction Scoring Tool
So how can we provide a simple tool to assess different chemical routes to a given final product? Lie et al. provide a variant of Figure 1. Here, we see each route (typically multi-step) measured by its path length, as well as the ratio of that length to the shortest (direct) route from starting material to final product.
Lie et al. provides many examples. We will work with the synthesis of NMP (1-methylpyrrolidin-2-one). Here, we envisage the industrial chemist working in an electronic laboratory notebook (ELN), and the tool can simply read the chemistry and create the scoring plot.
Figures 2a and 2b show the NMP example in the BIOVIA Notebook ELN.
Chemists simply select either the sketch, or alternatively the reactions (where they enter the yields). They then click the “BioLogicTool Reaction Scoring” item at left, whereupon the plot is drawn and optionally added back to the Notebook:
Note the path length and score given (the latter being negative as the heteroatom content is decreasing). In this case, the provided yields serve to color the steps in the reaction.
What Sort of Tools?
For those of us in the chemistry software industry, it is tempting to think that we simply provide tools that chemists can then use for any purpose (i.e., synthesis of yet more plastic versus synthesis of a truly regenerative material). However, this is naive, and we do better when we think of the ends, and not just the tools.
The chemistry tools we need to produce are more specific, such as the BioLogicTool. Hence only when the tools we produce become the ones that industrial chemists actually use can we say that we are contributing to the circular economy.
Thanks to BIOVIA Pipeline Pilot and BIOVIA Notebook, getting such tools into the hands of industrial chemists is simple work.
