Skip to content
Volume 66, Issue 4
  • ISSN: 2056-5135


As the chemicals industry transitions towards a net zero future, rapid assessment of the sustainability metrics of different process results will be essential to support investment decisions in innovation and deployment. Life cycle analysis (LCA) offers the gold standard for process assessment, but LCA can take weeks or months to complete, with incomplete databases and inflexibility in comparing different chemical pathways. In this study, we demonstrate an alternative and complementary methodology. By simplifying the metrics used to describe chemical processes, each process may be linked to another by its feedstocks and products. This generates a network of the chemical industry, which may be investigated using graph theory principles. A case study of the plastics industry is provided, using publicly available information to quantitatively compare with a more formalised and detailed LCA approach. This methodology proves useful for quickly estimating the carbon intensity and water footprint of thousands of routes. Further development, such as including Scope 3 emissions and additional industrial data, may further improve the methodology.


Article metrics loading...

Loading full text...

Full text loading...



  1. “Climate Change 2021: The Physical Science Basis: Working Group I Contribution to the Sixth Assessment Report of the Intergovernmental Panel on Climate Change”, Intergovernmental Panel on Climate Change, Geneva, Switzerland, 2021 LINK [Google Scholar]
  2. ‘The Paris Agreement’, United Nations, New York, USA, 2015, 27 pp LINK [Google Scholar]
  3. ‘Companies Taking Action’, Science Based Targets: (Accessed on 15th October 2021) [Google Scholar]
  4. “Net Zero by 2050: A Roadmap for the Global Energy Sector”, International Energy Agency, Paris, May, 2021, 224 pp LINK [Google Scholar]
  5. “World Energy Outlook 2021”, International Energy Agency, Paris, France, October, 2021, 386 pp LINK [Google Scholar]
  6. “Corporate Sustainability Goal Setting and Measurement”, GreenBiz Group Inc, Oakland, USA, and Black & Veatch, Overland Park, USA, May, 2021, 15 pp LINK [Google Scholar]
  7. Saygin D., and Gielen D. Energies, 2021, 14, (13), 3772 LINK [Google Scholar]
  8. Box G. E. P., and Wilkinson G. N. ‘Robustness in the Strategy of Scientific Model Building’, in “Robustness in Statistics”, eds. Launer R. L., Academic Press Inc, New York, USA, 1979, pp. 201306 LINK [Google Scholar]
  9. ‘ecoinvent Database’, ecoinvent, Zurich, Switzerland: (Accessed on 5th September 2022) [Google Scholar]
  10. ‘SimaPro: LCA Software for Information Change-Makers’, Pré Sustainability, Amersfoort, The Netherlands: (Accessed on 10th November 2021) [Google Scholar]
  11. Feinberg M. Chem. Eng. Sci., 1987, 42, (10), 2229 LINK [Google Scholar]
  12. Sandefur C. I., Mincheva M., and Schnell S. Mol. BioSyst., 2013, 9, (9), 2189 LINK [Google Scholar]
  13. Simm G. N., and Reiher M. J. Chem. Theory Comput., 2017, 13, (12), 6108 LINK [Google Scholar]
  14. Fialkowski M., Bishop K. J. M., Chubukov V. A., Campbell C. J., and Grzybowski B. A. Angew. Chem. Int. Ed., 2005, 44, (44), 7263 LINK [Google Scholar]
  15. Bishop K. J. M., Klajn R., and Grzybowski B. A. Angew. Chem. Int. Ed., 2006, 45, (32), 5348 LINK [Google Scholar]
  16. Grzybowski B. A., Bishop K. J. M., Kowalczyk B., and Wilmer C. E. Nat. Chem., 2009, 1, (1), 31 LINK [Google Scholar]
  17. Gothard C. M., Soh S., Gothard N. A., Kowalczyk B., Wei Y., Baytekin B., and Grzybowski B. A. Angew. Chem. Int. Ed., 2012, 51, (32), 7922 LINK [Google Scholar]
  18. Kowalik M., Gothard C. M., Drews A. M., Gothard N. A., Weckiewicz A., Fuller P. E., Grzybowski B. A., and Bishop K. J. M. Angew. Chem. Int. Ed., 2012, 51, (32), 7928 LINK [Google Scholar]
  19. Fuller P. E., Gothard C. M., Gothard N. A., Weckiewicz A., and Grzybowski B. A. Angew. Chem. Int. Ed., 2012, 51, (32), 7933 LINK [Google Scholar]
  20. Klucznik T., Mikulak-Klucznik B., McCormack M. P., Lima H., Szymkuć S., Bhowmick M., Molga K., Zhou Y., Rickershauser L., Gajewska E. P., Toutchkine A., Dittwald P., Startek M. P., Kirkovits G. J., Roszak R., Adamski A., Sieredzińska B., Mrksich M., Trice S. L. J., and Grzybowski B. A. Chem, 2018, 4, (3), 522 LINK [Google Scholar]
  21. Grzybowski B. A., Szymkuć S., Gajewska E. P., Molga K., Dittwald P., Wołos A., and Klucznik T. Chem, 2018, 4, (3), 390 LINK [Google Scholar]
  22. ‘SYNTHIATM Retrosynthesis Software’, Merck KGaA, Darmstadt, Germany: (Accessed on 15th October 2021) [Google Scholar]
  23. Al-Sharrah G. K., Alatiqi I., Elkamel A., and Alper E. Ind. Eng. Chem. Res., 2001, 40, (9), 2103 LINK [Google Scholar]
  24. Duque J., Barbosa-Póvoa A. P. F. D., and Novais A. Q. Ind. Eng. Chem. Res., 2010, 49, (9), 4230 LINK [Google Scholar]
  25. Calvo-Serrano R., and Guillén-Gosálbez G. ACS Sustain. Chem. Eng., 2018, 6, (5), 7109 LINK [Google Scholar]
  26. Gonzalez-Garay A., and Guillen-Gosalbez G. Chem. Eng. Res. Des., 2018, 137, 246 LINK [Google Scholar]
  27. Schack D., Rihko-Struckmann L., and Sundmacher K. Ind. Eng. Chem. Res., 2018, 57, (30), 9889 LINK [Google Scholar]
  28. Ahmed R., Shehab S., Al-Mohannadi D. M., and Linke P. Chem. Eng. Sci., 2020, 227, 115922 LINK [Google Scholar]
  29. Ioannou I., D’Angelo S. C., Galán-Martín Á., Pozo C., Pérez-Ramírez J., and Guillén-Gosálbez G. React. Chem. Eng., 2021, 6, (7), 1179 LINK [Google Scholar]
  30. Zheng J., and Suh S. Nat. Clim. Chang., 2019, 9, (5), 374 LINK [Google Scholar]
  31. Chang R. J., and Lacson J. “Accounting for Carbon Emission Cost in Chemical Production Economics PEP Review”, PEP Review 2017-12, IHS Chemical, London, UK, October, 2017, 51 pp [Google Scholar]
  32. “Inventory of U.S. Greenhouse Gas Emissions and Sinks: 1990-2019”, EPA-430-R-21-005, US Environmental Protection Agency, Washington, DC, USA, 2021, 791 pp LINK [Google Scholar]
  33. ‘How Much Carbon Dioxide is Produced per Kilowatthour of U.S. Electricity Generation?’, US Energy Information Administration, Washington, DC, USA, 4th November, 2021 LINK [Google Scholar]
  34. ‘National Greenhouse Gas Inventories (IPCC Common Reporting Format sector classification)’, European Environment Agency, Copenhagen, Denmark: (Accessed on 5th September 2022) [Google Scholar]
  35. ‘Production: Gross Electricity Production in Germany’, Federal Statistical Office, Wiesbaden, Germany, 18th July, 2021 LINK [Google Scholar]
  36. Tao X., Wang P., and Zhu B. Sustainability, 2016, 8, (6), 506 LINK [Google Scholar]
  37. “China Energy Statistical Yearbook: 2015”, China Statistics Press, Beijing, China, 2015 LINK [Google Scholar]
  38. Griffin P. W., Hammond G. P., and Norman J. B. Appl. Energy, 2018, 227, 587 LINK [Google Scholar]
  39. ‘Process Economics Program (PEP) Yearbook Database’, IHS Markit, London, UK, 2020 [Google Scholar]
  40. Hagberg A. A., Schult D. A., Swart P. J., Vaught T., and Millman J. ‘Exploring Network Structure, Dynamics, and Function using NetworkX’, Proceedings of the 7th Python in Science conference (SciPy 2008), Pasedena, USA, 19th–24th August, 2008, eds. Varoquaux G., SciPy, Austin, USA, 2008, pp. 1115 LINK [Google Scholar]
  41. Shannon P., Markiel A., Ozier O., Baliga N. S., Wang J. T., Ramage D., Amin N., Schwikowski B., and Ideker T. Genome Res., 2003, 13, (11), 2498 LINK [Google Scholar]
  42. Otasek D., Morris J. H., Bouças J., Pico A. R., and Demchak B. Genome Biol., 2019, 20, 185 LINK [Google Scholar]
  43. Franklin Associates, “Cradle-to-Gate Life Cycle Analysis of Polypropylene (PP) Resin”, American Chemistry Council, Washington, DC, USA, February, 2021, 44 pp LINK [Google Scholar]
  44. Ren T., Patel M., and Blok K. Energy, 2006, 31, (4), 425 LINK [Google Scholar]
  45. Ren T., Daniëls B., Patel M. K., and Blok K. Resour. Conserv. Recycl., 2009, 53, (12), 653 LINK [Google Scholar]
  46. Amghizar I., Vandewalle L. A., Van Geem K. M., and Marin G. B. Engineering, 2017, 3, (2), 171 LINK [Google Scholar]
  47. ‘Environmental Management – Life Cycle Assessment – Requirements and Guidelines’, ISO 14044:2006, International Organization for Standardization, Geneva, Switzerland, 2006 LINK [Google Scholar]

Data & Media loading...

  • Article Type: Research Article
This is a required field
Please enter a valid email address
Approval was a Success
Invalid data
An Error Occurred
Approval was partially successful, following selected items could not be processed due to error