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. Author manuscript; available in PMC: 2020 Apr 1.
Published in final edited form as: Regul Toxicol Pharmacol. 2019 Jan 15;103:63–72. doi: 10.1016/j.yrtph.2019.01.016

Figure 2.

Figure 2

Principal component analysis (PCA) for the 1251 chemicals in the iTTC project when including molecular and ADME descriptors and Toxprint fingerprints. PCA when considering continuous descriptors and plotting PC1 vs PC2 vs PC3 (A). Discrete descriptors for k-means clustering (B), Cramer Classification (C) or expected clearance pathway (D) were integrated into the PCA to further classify the chemicals. The color code for Cramer classification is class I (green), class II (red) and class III (blue). The color code for clearance pathways is metabolism (green), renal (cyan), hepatic uptake (blue) and hepatic uptake or renal (red).