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: | 643 | |
|---|---|---|
| Name: | Cyhalothrin | |
| Description: | SciFinder: CAS corresponds to λ-Cyhalothrin, correct CAS would be 68085-85-8 | |
| Labels: | Validation | |
| CAS: | 91465-08-6 | |
| InChi Code: | InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.3 |
experimental value |
| 3.95 |
Eq1: Best externally predictive model (Validation set) |
| 4.02 |
Eq2: Full model, including all data (Training set) |
| 5.14 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.05 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.95 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.9 |
Tab2-12: logSw and aromaticity (Validation set) |