In silico approach to safety of botanical dietary supplements utilizing constituent-level characterization of materials

Hazard assessment of botanical ingredients, used in the dietary supplement industry, can result in toxicology endpoint gaps related to history of use, and conflicting safety data. Moreover, traditional toxicological studies used to generate safety data are expensive, time consuming and often require the use of animals. Alternatively, we developed an in silico approach to fill safety data gaps by assessing the composition of botanicals. Subsequent to full analytical characterization of the constituents, the composition of each sample is (1) systematically evaluated for potential structure-activity relationship with toxicity data of structurally similar chemicals, and/or (2) benchmarked against components of commonly consumed foods. Finally, as necessary quantitative data was used to estimate potential human exposure values and weighed against established thresholds of toxicological concern. Results demonstrate a novel approach in the supplement industry to identify hazards and establish safe human use for botanicals, which is cost efficient, informative, and minimal in its use of animals.