In recent years, chemical sciences have been demonstrating a steady decrease in usage of high-toxic chemical compounds. However, the issue of wide-scale screening of harmful effects of various substances on living organisms and the environment has not been solved so far. Since the manifested toxic impact of a given compound depends on both the intrinsic (chemical structure, state of matter, etc.) and extrinsic (type of the biological object being affected, way of contact, exposure time, etc.) factors, the “general toxicity” of chemical compounds cannot be established, and “general models” for predicting the toxicity of chemicals cannot be developed.
The Green chemistry and Sustainable development strategies have contributed significantly to decreasing the destructive effects of industrial chemical processes on the environment. However, common environmental metrics, such as E-factor and Atom economy, do not consider the toxicity of components involved in a particular chemical process.
Recently, we have developed a principally novel approach to evaluation of chemical reactions from the viewpoint of toxicity of their participating components by means of toxicity profiles (tox-Profiles). This approach is applicable to any chemical transformation, for which the toxicity of its components can be tested in some biological object.
tox-Profiles of chemical reactions visually show the “toxic potential” of a given chemical process by considering the toxicity of all the substances entering the process or being produced in its course. We propose using tox-Profiles for comparing various ways of synthesis of a particular chemical product and establishing the reaction components (such as starting materials, catalysts, solvents, etc.) with the highest toxic impact. This information can be subsequently used for optimization of the synthesis from the viewpoint of its environmental dangers.
The tox-Profile concept is universal: it allows visualization and quantitative estimation of the effect of a given chemical reaction on a given biological object. Therefore, tox-Profiles can be built on the basis of various types of biological activity / toxicity. In particular, we propose using cytotoxicity of chemicals measured in various cell lines for fast preliminary evaluation of the “overall toxicity” of chemical reactions. The obtained data can be later used for more detailed toxicological studies on higher organisms. We called cytotoxicity-based tox-Profiles bio-Profiles and bio-Strips (compact version of bio-Profiles).
bio-Profiles and bio-Strips allow carrying out fast preliminary assessment of the input of participant substances into the “overall toxicity” of a given reaction by using half-maximal cytotoxicity concentrations (CC50) as toxicity metrics. A more detailed description of the concept is given in the "Intro to bio-Strips” tab.
Here, you can build bio-Strips for your own chemical processes using your own data on biological activity. Click here to continue.
A bio-Strip for synthesis of 1,1’-biphenyl from phenylboronic acid and iodobenzene (shown as an example). The sector length corresponds to the normalized cytotoxicity of a particular substance, that is, to the ratio of its amount (mmol) in the reaction to its CC50 (mmol per liter) in a given cell line. The longer the sector, the higher the input of the substance into the “overall cytotoxicity” of the reaction.
