Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs)

. Then, the open, ontology-based "ClassyFire" approach was tested for potential applicability to categorizing and naming PFASs using five scenarios of original and simplified structures based on the "splitPFAS" output. This workflow was applied to a set of 770 PFASs from the latest OECD PFAS list. While splitPFAS categorized PFASs as intended, the ClassyFire results were mixed. These results reveal that open cheminformatics approaches have the potential to assist in categorizing PFASs in a consistent manner, while much development is needed for future systematic naming of PFASs. The "splitPFAS" tool and related code are publicly available, and include options to extend this proof-of-concept to encompass further PFASs in the future.