Synthesis design using mass related metrics, environmental metrics, and health metrics
Marco Eissen
Pure and Applied Chemistry, 2022
Vol. 94, No. 2, pp. 215-245
https://doi.org/10.1515/pac-2021-0326
The efforts to integrate environmental aspects, health aspects as well as safety aspects into chemical production has led to the development of measurable and thus objectifying metrics. The application of these metrics is considered to be most promising, especially during the earliest phases of synthesis design. However, the operability in daily work suffers from the lack of available data, or a large variety of data, and the complexity of data processing. If a life cycle assessment is not practical in the early development phase, environmental factor and process mass intensity can give a quick and reliable overview. The author shows that this often says the same in advance as a subsequently prepared life cycle assessment. Readers will realise that, based on preparative descriptions, they can quickly determine these metrics for individual syntheses or extensive synthesis sequences applying the available software support. Environmental relevance in terms of persistence, bioaccumulation and toxicity (PBT) can be presented using a modification of the European ranking method “DART” (Decision Analysis by Ranking Techniques). Based on corresponding PBT data, one can determine a hazard score between 0 and 1 for any substance using the spreadsheet file provided, with which the mass of (potentially emitted) substances can be weighted. Occupational health can be represented using a modification of the recognized “Stoffenmanager.” Both concepts are presented and spreadsheet files are offered.
This special topic paper published in PAC is based on a presentation made at the Green Chemistry Postgraduate Summer School in Venice, 6-10 July 2020, and pertinent to the current IUPAC project 2017-030-2-041, titled “Metrics for green Synthesis.”
©2022 IUPAC & De Gruyter. This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. For more information, please visit: http://creativecommons.org/licenses/by-nc-nd/4.0/
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