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: | 472 | |
|---|---|---|
| Name: | Metizolin | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 3813-05-6 | |
| InChi Code: | InChI=1/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)/f/h12H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.5 |
experimental value |
| 2.32 |
Eq1: Best externally predictive model (Validation set) |
| 2.47 |
Eq2: Full model, including all data (Training set) |
| 1.64 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.25 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.67 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.24 |
Tab2-12: logSw and aromaticity (Validation set) |