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: | 557 | |
|---|---|---|
| Name: | Pirimiphos-methyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 29232-93-7 | |
| InChi Code: | InChI=1/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3 |
experimental value |
| 3.03 |
Eq1: Best externally predictive model (Validation set) |
| 3.14 |
Eq2: Full model, including all data (Training set) |
| 3.41 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.27 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.28 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.18 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0024266 | US EPA CompTox Dashboard |