Description: List consists of all records with a structure assigned, and using a combination of a set of substructural filters and percent of fluorine in the molecular formula ignoring all hydrogen atoms. For example, for a compound with the molecular formula C6HF9O6, the percent of fluorine excluding hydrogen contained in the formula would be 9F/(6C + 9F + 6O) = 42%. A threshold of 30% fluorine without hydrogen allows for inclusion of some of the complex highly fluorinated structures. The combination of the set of substructural filters (visible here, where the heteroatom Q can be B, O, N, P, S, or Si) are designed to be simple, reproducible and transparent, yet general enough to encompass the largest set of structures having sufficient levels of fluorination to potentially impart PFAS-type properties. The combination of substructural filters and threshold of percentage of fluorination were identified in the development of the manuscript "A Proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula" by Gaines et al.
Number of Chemicals: 14735