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: | 356 | |
|---|---|---|
| Name: | Simatone | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 673-04-1 | |
| InChi Code: | InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)/f/h9-10H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.3 |
experimental value |
| 1.98 |
Eq1: Best externally predictive model (Validation set) |
| 2.1 |
Eq2: Full model, including all data (Training set) |
| 1.94 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.84 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.99 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.89 |
Tab2-12: logSw and aromaticity (Validation set) |