Build-a-Bio-Strip: An Online Platform for Rapid Toxicity Assessment in Chemical Synthesis

Area of Science:

• Environmental Chemistry
• Toxicology
• Computational Chemistry

Background:

• Evaluating the environmental impact of chemical processes is crucial.
• Assessing the toxicity of numerous chemical compounds presents a significant challenge.
• Existing methods for toxicity evaluation can be time-consuming and complex.

Purpose of the Study:

• To introduce "Build-a-bio-Strip", a novel online service for rapid initial toxicity analysis of chemical processes.
• To enable users to automatically generate toxicity characteristics using experimental or predicted data.
• To facilitate the identification of substances contributing significantly to process toxicity.

Main Methods:

• The platform accepts user-provided cytotoxicity or median lethal dose data.
• It also utilizes computational predictions based on Simplified Molecular Input Line Entry System (SMILES) strings.
• Toxicity metrics like bio-Factors and cytotoxicity potentials are calculated.

Main Results:

• "Build-a-bio-Strip" provides automated generation of toxicity characteristics.
• The service identifies substances with high contributions to overall process toxicity.
• Calculated metrics aid in comparing and selecting safer chemical routes.

Conclusions:

• "Build-a-bio-Strip" offers a streamlined approach to chemical process toxicity assessment.
• The tool supports the optimization of chemical processes for reduced environmental impact.
• This service promotes safer and more sustainable chemical practices.