Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.
Compound
| ID: | 640 | |
|---|---|---|
| Name: | Bifenthrin | |
| Description: | ||
| Labels: | Training | |
| CAS: | 82657-04-3 | |
| InChi Code: | InChI=1/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12- |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.4 |
experimental value |
| 4.14 |
Eq1: Best externally predictive model (Training set) |
| 4.24 |
Eq2: Full model, including all data (Training set) |
| 4.48 |
Tab2-9: Correlation with logKow (Training set) |
| 4.29 |
Tab2-10: Correlation with logSw (Training set) |
| 4.34 |
Tab2-11: logKow and aromaticity (Training set) |
| 4.18 |
Tab2-12: logSw and aromaticity (Training set) |