Nonetheless, we thought it would be a useful exercise to analyze whether the model can accurately predict the toxicity of experimentally reported MOFs. The RF-based classifier predicted the benzene-1,3,5-tricarboxylic acid linker in Cu-centered HKUST-1 MOF, the tetrakis(4-carboxyphenyl)porphine linker in Zr-centered PCN-222 MOF, and the benzene-1,4-dicarboxylic acid linker in Zr-centered UiO-66 MOF as safe. On the other hand, it classified the 1,3,6,8-tetrakis(p-benzoic acid)pyrene linker in Zr-centered NU-1000 as toxic. Pursuant to these predictions, and the potential toxicity of the metallic centers, HKUST-1 is predicted to be toxic, NU-1000 to be toxic, while PCN-222 and UiO-66 to be largely safe for use in drug delivery-related applications.