Table 4 Residual-QSAR self-consistent (SC), factor (F1), averaged (AV, with 
) models of Equations (3), (7), and (8) for the Hansch parameters of Table 3, with the modeling and predictive powers for the "Gaussian" and "Quasi-Gaussian" molecules of Tables 1 and 2 represented by their associated correlation factors, respectively.
) models of Equations (From: Residual-QSAR. Implications for genotoxic carcinogenesis
Structural Variables | Activity Model | |||
|---|---|---|---|---|
Type | Equation | R Gauss | R Q-Gauss | |
Ia : LogP | SC | A-0.011951 + 0.00728[LogP] | 0.99996 | 0.99994 |
F 1 | -119.51 + 72.8[LogP] | 0.0091 | 0.1240 | |
AV |
| 0.0091 | 0.1240 | |
Ib : POL | SC | A + 0.572801-0.029613[POL] | 0.98307 | 0.97713 |
F 1 | 33.8936-1.75225[POL] | 0.1832 | 0.23179 | |
AV |
| 0.1832 | 0.23179 | |
Ic : Etot | SC | A + 0.608682 + 1.1 × 10-5[Etot] | 0.98362 | 0.97238 |
F 1 | 29.1235 + 5.26316 × 10-4[Etot] | 0.2033 | 0.04250 | |
AV |
| 0.2033 | 0.04250 | |
IIa : LogP, POL | SC | A + 0.946305 + 0.279746[LogP]-0.072662[POL] | 0.95626 | 0.94916 |
F 1 | 21.6546 + 6.40151[LogP]-1.66275[POL] | 0.2925 | 0.21906 | |
AV |
| 0.2925 | 0.21906 | |
IIb : LogP, Etot | SC | A + 0.707577 + 0.162902[LogP] + 1.8 × 10-5[Etot] | 0.96686 | 0.96164 |
F 1 | 20.4502 + 4.70815[LogP] + 5.20231 × 10-4 [Etot] | 0.2608 | 0.0524 | |
AV |
| 0.2608 | 0.0524 | |
IIc : POL, Etot | SC | A + 0.606194 + 0.000978[POL] + 1.2 × 10-5 [Etot] | 0.97838 | 0.97017 |
F 1 | 29.0045 + 0.046793[POL] + 5.74163 × 10-4 [Etot] | 0.2033 | 0.03654 | |
AV |
| 0.2033 | 0.03654 | |
III : LogP, POL, Etot | SC | A + 0.943939 + 0.273668[LogP]-0.06646[POL] + 2. × 10-6[Etot] | 0.95628 | 0.94927 |
F 1 | 21.5511 + 6.24813[LogP]-1.51735[POL] + 4.56621 × 10-5[Etot] | 0.2929 | 0.19871 | |
AV |
| 0.2929 | 0.19871 | |
