Table 2.
Data cleaning results on the dataset from Obach et al. [17], the SIN list from ChemSec [18] and the EPISuite™ solubility dataset
| Category | Obach et al. [17] | SIN list [18] | EPISuite™ |
|---|---|---|---|
| Total | 668 | 913 | 5761 |
| Maintain (w/duplicates) | 607 | 256 | 4635 |
| Maintain (w/o duplicates) (H reliability) | 514 | 163 | 3536 |
| Maintain (w/o duplicates) (M reliability) | 85 | 68 | 850 |
| Manual check | 47 | 115 | 639 |
| Rejected (mixtures) | 0 | 23 | 9 |
| Rejected (inorganic or unusual elements) | 2 | 194 | 96 |
| Rejected (missing/ambiguous) | 12 | 394 | 395 |
| Maintain (manual check) (w/duplicates) | 652 | 335 | 5014 |
| Maintain (manual check) (w/o duplicates) (H reliability) | 515 | 163 | 3554 |
| Maintain (manual check) (w/o duplicates) (M reliability) | 128 | 127 | 1171 |
| Rejected (manual check failed) | 2 | 36 | 260 |
Numbers refer to results before and after the manual check procedure