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: | 598 | |
|---|---|---|
| Name: | Cypermethrin | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 52315-07-8 | |
| InChi Code: | InChI=1/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.6 |
experimental value |
| 4.37 |
Eq1: Best externally predictive model (Validation set) |
| 4.38 |
Eq2: Full model, including all data (Training set) |
| 4.52 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.1 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.4 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.97 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1023998 | US EPA CompTox Dashboard |