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. 2020 Jul 23;128(7):077008. doi: 10.1289/EHP7030

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EHP is an open-access journal published with support from the National Institute of Environmental Health Sciences, National Institutes of Health. All content is public domain unless otherwise noted.

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Figure 4A is a set of three pie charts, representing data integration analysis for in vitro toxicity data, physicochemical properties, and combination of the two. First pie chart is titled bioactivity displays i P S C-C M Phys [90 minutes], i P S C-C M Tox [90 minutes], H U V E C Tubulogenesis, H U V E C Tox, i P S C-E C Tubulogenesis, i P S C-E C Tox, i P S C-C M Phys [24 hours], and i P S C-C M Tox [24 hours]. Second pie chart titled Phys-Chem Properties displays Polarizability, Density, logS, logP, M W, number of p-sub, number of m-sub, number of o-sub, number of p-C I, number of m- C I, number of o-C I, S percent, C I percent, H percent, O percent, C percent, number of C I, surface tension, and Mol. Volume. Third pie chart titled Chem-Boil properties displays i P S C-C M bioactivity, Phys-Chem properties, and E C bioactivity. Figure 4B displays clustering analysis of polychlorinated biphenyls using Toxicological Prioritization Index (ToxPi) and in vitro data, including 2 prime,5 prime-di O H-P C B 3, 4-C I-B Q, (minus)-P C B 136, (plus)-P C B 136, 3 prime-O H-P C B 3, 4 prime-O H-P C B 3, 4-M e O-P C B 11, P C B 153, P C B 11, P C B 52, P C B 95, 4-O H-P C B 11, 4-M e O-P C B 52, 4-P C B 52 sulfate, 5-O H-P C B 11, P C B 126, 2-P C B 3 sulfate, 4 prime-P C B 3 sulfate, 3 prime-P C B 3 sulfate, 3-P C B 3 sulfate, 4 prime M e O-P C B 3, and 4-P C B 11 sulfate. Figure 4C displays calculated physicochemical descriptors were used for the generation of ToxPi and clustering including 4-O H-P C B 52, 4-M e O-P C B 52, P C B 126, P C B 153, (minus)-P C B 136, (plus)-P C B 136, P C B 52, P C B 95, 4-P C B 52 sulfate, 4’P C B 3 sulfate, 4-P C B 11 sulfate, 2-P C B 3 sulfate, 3 prime-P C B 3 sulfate, 3-P C B 3 sulfate, 2 prime-O H-P C B 3, 2 prime,5 prime-di O H-P C B 3, 4-C I-B Q, 4-O H-P C B 11, 4-M e O-P C B 11, 4 prime-O H-P C B 3, 4 prime-M e O-P C B 3, 3 prime-O H-P C B 3, 5-O H-P C B 11, P C B 11 and P C B 3. Figure 4D is Clustering analysis based on a combination of in vitro and physicochemical data in ToxPi images, including 4-C L-B Q, 2 prime,5 prime-d i O H-P C B 3, 3 prime-O H-P C B 3, 4 prime-O H-P C B 3, 2 prime-O H-P C B 3, P C B 11, P C B 3, 4 prime-M e O-P C B 3, 4-M e O-P C B 11, 4-O H-P C B 11, 5-O H-P C B 11, 3 prime P C B 3 sulfate, 3-P C B 3 sulfate, 2-P C B 3 sulfate, 4 prime-P C B 3 sulfate, 4-O H-P C B 52, P C B 95, 4-M e O-P C B 52, P C B 126, 4-P C B 11 sulfate, P C B 52, P C B 153, 4-P C B 52 sulfate, (minus)-P C B 136, and (plus)-P C B 136. — Clustering analysis of PCBs and their metabolites using the ToxPi. (A) Color diagram for data integration into pie chart slices for each type of analysis (in vitro toxicity data, physicochemical properties, and combination of the two). (B) Clustering using in vitro data where point-of-departures values derived from 30 phenotypic assays were grouped into eight categories (iPSC-CMs’ physiological responses and cellular toxicity after 90 min and 24 h, and iPSC-ECs’ and HUVECs’ tubulogenesis and cellular toxicity data). A summary of point-of departure values is shown in the Supplemental Excel file, tab POD summary. (C) Calculated physicochemical descriptors were used for the generation of ToxPi and clustering. (D) Clustering based on a combination of in vitro and physicochemical data. In ToxPi images, each slice is a representation of cell type- and time-point-specific phenotypes or scaled values associated with a physicochemical characteristic, the area of each slice is proportional to the relative value of the effect for a given chemical within the dataset. Each ToxPi is corresponding to one compound tested in this study. Chemical names and abbreviations of PCBs and metabolites are listed in Table S1. Data for each ToxPi are available in the Supplemental Excel file, tab ToxPi_summary. Note: CMs, cardiomyocytes; ECs, endothelial cells; HUVECs, human umbilical vein endothelial cells; iPSC, induced pluripotent stem cell; iPSC-CMs, iPSC cardiomyocytes; PCBs, polychlorinated biphenyls; ToxPi, Toxicological Prioritization Index.