Table 5.
Rank of selected models
Model | Equation | R | s | Fcalc/Ftable | Q2 | SPRESS |
---|---|---|---|---|---|---|
6 | qC1, qC2, qC3, u, logP | 0.976 | 0.144 | 15.920 | 0.651 | 0.390 |
3 | qC1, qO10, qC5, qC7, logP | 0.886 | 0.306 | 2.917 | 0.022 | 0.668 |
5 | qC4, qC4a, qC10a, V | 0.839 | 0.321 | 2.975 | 0.446 | 0.710 |
2 | qC1, qC5, qC7, logP | 0.827 | 0.332 | 2.698 | 0.139 | 0.630 |
1/4 | qC2, qC4, qC8a | 0.789 | 0.331 | 3.303 | 0.356 | 0.628 |
Notes: qCn, net atomic charge on atom C number n; logP, octanol/water partition coefficient; V, molecular volume; u, dipole moment.