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%) |