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: | 366 | |
|---|---|---|
| Name: | 9-Acetylanthracene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 784-04-3 | |
| InChi Code: | InChI=1/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.6 |
experimental value |
| 3.31 |
Eq1: Best externally predictive model (Validation set) |
| 3.28 |
Eq2: Full model, including all data (Training set) |
| 3.3 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.79 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.6 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.98 |
Tab2-12: logSw and aromaticity (Validation set) |