Table 2.
Summary of validation analysis
| Compound | Method | Comment | Predicted (oral, rat) LD50 (mg/kg) |
Experimental (oral, rat) LD50 (mg/kg) |
Prediction similarity (%) | |
|---|---|---|---|---|---|---|
| Tabun | CAS: | TEST Consensus | Same mechanism, same metabolism considerations | 35.38 |
3.6 (Misik et al. 2015) |
10 |
| 77–81-6 | TEST FDA | 3589.37 | 0 | |||
| SMILES: | QSAR Toolbox | 3.16 | 88 | |||
| N#CP(= O)(OCC)N(C)C | ProTox-II | 4.00 | 90 | |||
| Sarin | CAS: | TEST Consensus | Same mechanism, same metabolism considerations | ND |
0.67 (Misik et al. 2015) |
ND |
| 107–44-8 | TEST FDA | 527.36 | 0 | |||
| SMILES: | QSAR Toolbox | 0.73 | 92 | |||
| O = P(F)(OC(C)C)C | ProTox-II | 1.00 | 67 | |||
| VG | CAS: | TEST Consensus | Same mechanism, same metabolism considerations | 3.88 |
3.3 (ARSIM 1966) |
85 |
| 78–53-5 | TEST FDA | 0.41 | 12 | |||
| SMILES: | QSAR Toolbox | 3.00 | 91 | |||
| O = P(OCC)(OCC)SCCN(CC)CC | ProTox-II | 3.67 | 90 | |||
ND not determined