New strategy predicts polycyclic aromatics toxicity
Researchers in the Division of the National Toxicology Program (NTP) at NIEHS have successfully compiled a rich resource to explore data on polycyclic aromatic compound (PACs) toxicity. This data-driven approach to contextualizing PAC hazard characterization allows researchers to predict eight different toxicity profiles of various PACs and other classes of compounds.
PACs are a structurally diverse class of human-made toxicants found widely in the environment. Unfortunately, information about human exposure and health effects of PACs is limited. To facilitate greater understanding of PAC toxicity in a cost-effective manner, NTP researchers created an automated approach to identify PAC structures using computer workflows, algorithms, and clusters. Using existing data on similar compounds, the scientists categorized PACs based on structure and hazard characterization. The analysis results are available and searchable through an interactive web application(https://ntp.niehs.nih.gov/go/pacs_tableau).
Data compiled from this effort can be used to prioritize individual PACs for in-depth, resource intensive studies to quickly expand understanding of mechanisms involved in PAC toxicity. Additionally, the approach can be used for other classes of compounds that require hazard characterization. (SR)
Citation: Hsieh JH, Sedykh A, Mutlu E, Germolec DR, Auerbach SS, Rider CV. 2020. Harnessing in silico, in vitro, and in vivo data to understand the toxicity landscape of polycyclic aromatic compounds (PACs). Chem Res Toxicol; doi:10.1021/acs.chemrestox.0c00213 [Online 16 October 2020].