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: | 122 | |
|---|---|---|
| Name: | Benzotriazole | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 95-14-7 | |
| InChi Code: | InChI=1S/C6H4N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 2.4 |
Eq1: Best externally predictive model (Validation set) |
| 2.51 |
Eq2: Full model, including all data (Training set) |
| 1.38 |
Tab2-9: Correlation with logKow (Validation set) |
| 1.41 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.91 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.81 |
Tab2-12: logSw and aromaticity (Validation set) |