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: | 385 | |
|---|---|---|
| Name: | 1-Ethylnaphthalene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 1127-76-0 | |
| InChi Code: | InChI=1/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.8 |
experimental value |
| 3.76 |
Eq1: Best externally predictive model (Validation set) |
| 3.72 |
Eq2: Full model, including all data (Training set) |
| 3.52 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.21 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.81 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.43 |
Tab2-12: logSw and aromaticity (Validation set) |