Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs).
Per- and polyfluoroalkyl substances (PFASs) are a large and diverse class of chemicals of great interest due to their wide commercial applicability, as well as increasing public concern regarding their adverse impacts. Recent advancements in chemical analysis allow identification of a wide variety of PFASs that are, however, not covered by the common terminology recommended in 2011. The resulting inconsistency in categorizing and naming of PFASs is preventing efficient assimilation of reported information. In this article a team of researchers from the University of Luxembourg, University of Stockholm, ETH Zürich and IPB Halle explores how a combination of expert knowledge and cheminformatics approaches could help address this challenge in a systematic manner. The structure-based cheminformatics tool provided is implemented flexibly, interpreting structures quickly and has the potential to help scientists, regulators and other interested parties categorize, and thus assess, PFASs.
Original publication:
Sha B, Schymanski EL, Ruttkies C, Cousins IT, Wang Z. Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs). Environ. Sci.: Processes Impacts, 2019, DOI: 10.1039/C9EM00321E
