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Table 2 Numbers of chemicals associated with PHYSPROP datasets before and after curation and QSAR-ready standardization workflows

From: OPERA models for predicting physicochemical properties and environmental fate endpoints

Property No. of chemicals in dataset No. of top-quality chemicalsa No. of QSAR-ready chemicalsa
AOH 818 818 (100%) 745 (91.1%)
BCF 685 618 (90.2%) 608 (88.7%)
BioHL 175 151 (86.3%) 150 (85.7%)
BP 5890 5591 (94.9%) 5436 (92.3%)
HL 1829 1758 (96.1%) 1711 (93.5%)
KM 631 548 (86.8%) 541 (85.7%)
KOA 308 277 (90%) 270 (87.7%)
KOC 788 750 (95.2%) 735 (93.3%)
LogP 15,806 14,544 (92%) 14,041 (88.8%)
MP 10,051 9120 (90.7%) 8656 (86.1%)
RB 1265 1196 (94.5%) 1171 (92.5%)
VP 3037 2840 (93.5%) 2716 (89.4%)
WS 5764 4372 (75.8%) 4224 (73.3%)
  1. aPercentages relative to the original dataset shown in parentheses; 2D descriptors only used