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: | 638 | |
|---|---|---|
| Name: | Imazapyr | |
| Description: | SciFinder, NIH: Imazapyr (was: Imazapyr acid) | |
| Labels: | Validation | |
| CAS: | 81334-34-1 | |
| InChi Code: | InChI=1/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/f/h15,17H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 2.14 |
Eq1: Best externally predictive model (Validation set) |
| 2.26 |
Eq2: Full model, including all data (Training set) |
| 0.95 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.55 |
Tab2-10: Correlation with logSw (Validation set) |
| 0.96 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.53 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8034665 | US EPA CompTox Dashboard |