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: | 370 | |
|---|---|---|
| Name: | 1-Phenylazo-2-naphthalenol | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 842-07-9 | |
| InChi Code: | InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.6 |
experimental value |
| 3.46 |
Eq1: Best externally predictive model (Validation set) |
| 3.49 |
Eq2: Full model, including all data (Training set) |
| 4.22 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.87 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.43 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.04 |
Tab2-12: logSw and aromaticity (Validation set) |