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: | 456 | |
|---|---|---|
| Name: | Trimethacarb | |
| Description: | SciFinder: 3,4,5-Trimethacarb | |
| Labels: | Validation | |
| CAS: | 2686-99-9 | |
| InChi Code: | InChI=1/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)/f/h12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.6 |
experimental value |
| 2.2 |
Eq1: Best externally predictive model (Validation set) |
| 2.25 |
Eq2: Full model, including all data (Training set) |
| 2.46 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.46 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.48 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.47 |
Tab2-12: logSw and aromaticity (Validation set) |