NanoQSAR model predictions on both the training and validation sets.
| Material ID | Material | Training (T) validation (V) | True class 1: toxic, 0: nontoxic | Predicted class 1: toxic, 0: nontoxic | Probability of class 0 by the reduced model | Probability of class 1 by the reduced model |
|---|---|---|---|---|---|---|
| 0 | Fe2O3-PLL27 | T | 0 | 0 | 0.52 | 0.48 |
| 1 | Uncoated γ-Fe2O3 (ref. 29) | T | 1 | 1 | 0.28 | 0.72 |
| 2 | d-Mannose-coated-γ-Fe2O3 (ref. 29) | T | 1 | 1 | 0.07 | 0.93 |
| 3 | Fe2O3-PLL29 | V | 1 | 1 | 0.28 | 0.72 |
| 4 | PDMAAm-coated-γ-Fe2O3-PLL29 | V | 1 | 1 | 0.28 | 0.72 |
| 5 | N-Dodecyl-PEI2k/SPIO30 | T | 0 | 0 | 1 | 0 |
| 6 | Iron oxide-loaded cationic nanovesicle31 | T | 0 | 0 | 1 | 0 |
| 7 | Iron oxide-loaded cationic nanovesicle31 | V | 0 | 0 | 1 | 0 |
| 8 | CMCS-SPIONs32 | V | 0 | 0 | 1 | 0 |
| 9 | ED-pullulan coating SPIO33 | T | 0 | 0 | 1 | 0 |
| 10 | IONP-6PEG-HA34 | T | 0 | 0 | 1 | 0 |
| 11 | PDMAAm-coated-γ-Fe2O3-PLL35 | T | 0 | 0 | 1 | 0 |
| 12 | Citrate SPION36 | V | 0 | 0 | 1 | 0 |
| 13 | d-Mannose-coated SPIONs29 | T | 1 | 1 | 0.15 | 0.85 |
| 14 | SPIO@SiO2–NH2 (ref. 37) | T | 0 | 0 | 0.95 | 0.05 |
| 15 | TAT-CLIO38 | T | 0 | 0 | 1 | 0 |