ToxCast is a toxicity forecaster (coordinated by the U.S. Environmental Protection Agency, EPA) that uses high-throughput in vitro screening methods to forecast biological effects of chemicals in vivo, based on their bioactivity profiling. The present work investigated whether ToxCast assays can be used for providing mechanistic insights in the biological targets of food-relevant chemicals (556 direct food additives, 7 natural food constituents and a non-approved food contact material), when the latest are grouped according to structural similarity.

The results indicated that the available information was sufficient to profile the biological activities of the defined chemical groups for the so-called “DNA binding” and “nuclear receptor” target families. Estrogen receptor-mediated actions were the most obvious identified activity for the chemical group containing parabens and structurally related gallates, as well the chemical group containing genistein and daidzein (the latter 2 being particularly active toward estrogen receptor β as a potential health benefit). A series of case studies was used to evaluate the above mentioned group effects and the biological activities of other chemical groups. Overall, high-throughput screening data could support the risk assessment of food chemicals, the evaluation of desirable effects of nutrients and phytonutrients as well as provide mechanistic information and fill data gaps with read-across.

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The R methods related to the first publication can be found here