Fast evaluation of the safety of chemical reactions using cytotoxicity potentials and bio-Strips

We introduce new quantitative environmental metrics - cytotoxicity potentials - which can be used for the preliminary evaluation of the safety of chemical reactions from the viewpoint of the cytotoxicity of their components. We also elaborate the concept of bio-Profiles to be employed for fast estimation of the potential environmental dangers of chemical processes by (1) including the common cytotoxicity scale for all routes of synthesis of a particular product and (2) proposing a novel, more compact representation of the bio-Profiles themselves in the form of bio-Strips. These improvements allow direct comparisons of various synthetic routes for a particular target product, thus providing faster assessment of the reactions in question from the viewpoint of their overall cytotoxicity. The advantages of these developments are illustrated by 36 routes of synthesizing 1,1 '-biphenyl and 72 routes of synthesizing 4-methoxy-1,1 '-biphenyl. The effect of incomplete conversion on bioStrips and their metrics is also discussed. In addition, we address the impact of the selection of a particular cell line on the evaluation of the reaction safety by comparing the results obtained in three cell lines of various origins.

Automated summary

We introduce new quantitative environmental metrics - cytotoxicity potentials - for preliminary evaluation of chemical reactions' safety. We propose the concept of bio-Profiles, including common cytotoxicity scale and a more compact representation, bio-Strips, for fast estimation of potential environmental dangers. These improvements allow direct comparisons of synthetic routes and faster assessment of reactions' overall cytotoxicity.