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: | 115 | |
|---|---|---|
| Name: | 2,4,5-T acid | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 93-76-5 | |
| InChi Code: | InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13) |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.9 |
experimental value |
| 2.76 |
Eq1: Best externally predictive model (Validation set) |
| 2.88 |
Eq2: Full model, including all data (Training set) |
| 2.86 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.44 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.85 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.45 |
Tab2-12: logSw and aromaticity (Validation set) |