In our first step, we obtained datasets from comprehensive open-source databases, including PubChem's BioAssay, Maximum Unbiased Validation, Toxicology in the 21 st Century, beta-secretase 1, and blood-brain barrier penetration datasets, which are available from the Supporting Information of Ref. 10. We used two different datasets without further modification from Ref. 10: (1) the CF dataset, which includes substances containing at least one -CF-moiety (62,043 molecules), and (2) the C3F6 dataset, which includes substances containing a perfluoroalkyl moiety with three or more carbons (1,012 molecules).