BioLogicTool: A Simple Visual Tool for Assisting in the Logical Selection of Pathways from Biomass to Products

TY - JOUR

T1 - BioLogicTool

T2 - A Simple Visual Tool for Assisting in the Logical Selection of Pathways from Biomass to Products

AU - Lie, Yann

AU - Ortiz, Pablo

AU - Vendamme, Richard

AU - Vanbroekhoven, Karolien

AU - Farmer, Thomas J.

N1 - © 2019 American Chemical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details.

PY - 2019/4/12

Y1 - 2019/4/12

N2 - The current chemical industry has been heavily optimized for the use of petroleum-derived base chemicals as its primary source of building blocks. However, incorporation of heteroatoms, absent in the base chemicals, is necessary to meet the different property requirements in the plethora of products the industry makes such as plastics, cosmetics, and pharmaceuticals. As global oil reserves deplete, a shift toward renewable bioderived building blocks, so-called platform molecules, will become a necessity. Bioderived platform molecules are typically rich in heteroatoms as a result of their biomass feedstock also being heteroatom rich, and it would therefore seem logical to carry these heteroatoms through to the aforementioned products. A tool was herein developed to assess the rationality of a synthetic route from feedstock to product, designed specifically to give a visual representation of the pathways and options available. BioLogicTool plots (%heteroatom by mass vs M) are an alternative to the conventional van Krevelen diagram, and are designed to better consider the diversity in heteroatom content encountered in biobased chemicals. The tool can rapidly help its user to design more logical multistep synthetic routes and enhance the mass efficiency of pathways. Several examples were selected to demonstrate the power and limitations of the BioLogicTool, but it was clear from these examples that removing heteroatoms from platform molecules to reincorporate them later in the final product is, in most cases, not logical in a mass efficiency sense.

AB - The current chemical industry has been heavily optimized for the use of petroleum-derived base chemicals as its primary source of building blocks. However, incorporation of heteroatoms, absent in the base chemicals, is necessary to meet the different property requirements in the plethora of products the industry makes such as plastics, cosmetics, and pharmaceuticals. As global oil reserves deplete, a shift toward renewable bioderived building blocks, so-called platform molecules, will become a necessity. Bioderived platform molecules are typically rich in heteroatoms as a result of their biomass feedstock also being heteroatom rich, and it would therefore seem logical to carry these heteroatoms through to the aforementioned products. A tool was herein developed to assess the rationality of a synthetic route from feedstock to product, designed specifically to give a visual representation of the pathways and options available. BioLogicTool plots (%heteroatom by mass vs M) are an alternative to the conventional van Krevelen diagram, and are designed to better consider the diversity in heteroatom content encountered in biobased chemicals. The tool can rapidly help its user to design more logical multistep synthetic routes and enhance the mass efficiency of pathways. Several examples were selected to demonstrate the power and limitations of the BioLogicTool, but it was clear from these examples that removing heteroatoms from platform molecules to reincorporate them later in the final product is, in most cases, not logical in a mass efficiency sense.

UR - http://www.scopus.com/inward/record.url?scp=85065075682&partnerID=8YFLogxK

U2 - 10.1021/acs.iecr.9b00575

DO - 10.1021/acs.iecr.9b00575

M3 - Article

AN - SCOPUS:85065075682

SN - 0888-5885

JO - Industrial and Engineering Chemistry Research

JF - Industrial and Engineering Chemistry Research

ER -