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An interactive browser for threshold of toxicological concern calculations
Nicolas, C. I., Bronson, K., Pendse, S. N., Efremenko, A., Fitzpatrick, J. M., Minto, M. S., Mansouri, K., Yoon, M., Phillips, M. B., Clewell, R. A., Andersen, M. E., Clewell, H. J., & McMullen, P. D. (2020). The TTC Data Mart: An interactive browser for threshold of toxicological concern calculations. Computational Toxicology, 15. https://doi.org/10.1016/j.comtox.2020.100128
Computational technologies hold promise for informing decisions on the use of thousands of chemicals in commerce that have little or no toxicological data. Threshold of Toxicological Concern (TTC) groups compounds based on the outcome of an established analysis the chemical structure. Characterizations of hazard for representative compounds within these groups can be used in various decision contexts to evaluate risk of compounds present in trace amounts in food, drugs, and consumer products. Here, we introduce TTC calculations for a 45,000-compound chemical universe described previously in the Collaborative Estrogen Receptor Activity Prediction Project. We present these calculations in the TTC Data Mart: a web-based interface for searching and sorting compounds by TTC. The TTC Data Mart will aid in exploiting existing computational methods at the pre-assessment phase of a tiered risk-based approach to quickly, and conservatively, prioritize thousands of untested chemicals for further study.
