Table 3.
In- silico toxicity prediction of the compounds CP1 and CP2
| Predictions attributes | Consensus method | FDA method | Hierarchical method | Nearest neighbor method | ||||
|---|---|---|---|---|---|---|---|---|
| CP1 | CP2 | CP1 | CP2 | CP1 | CP2 | CP1 | CP2 | |
| Oral rat LD50 mg/kg | 1304.61 (NT) | 1929.21 (NT) | 1907.22 (NT) | 3772.18 (NT) | 645.42 (NT) | 2400.36 (NT) | 1803.86 (NT) | 792.99 (NT) |
| Bioaccumulation factor | 26.02 (NB) | 12.38 (NB) | 23.32 (NB) | 2.39 (NB) | 23.81 (NB) | 30.45 (NB) | Not predicted | 4.27 (NB) |
| Developmental toxicant | 0.44 (NDT) | 0.62 (DT) | − 0.01 (NDT) | 0.41 (NDT) | 0.71 (DT) | 0.73 (DT) | 0.67 (DT) | 0.67 (DT) |
| Mutagenicity (positive/negative) | 0.14 (− ve) | 0.05 (− ve) | 0.00 (− ve) | − 0.14 − ve) | 0.00 (− ve) | − 0.06 (− ve) | 0.43 (− ve) | 0.33 (− ve) |
T Toxicity; NT No toxicity; N/A cannot be predicted; NB Non-bioaccumulative; DT Developmental toxicant; NDT developmental non-toxicant