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: | 193 | |
|---|---|---|
| Name: | Bis(2-chloroisopropyl)ether | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 108-60-1 | |
| InChi Code: | InChI=1/C6H12Cl2O/c1-5(3-7)9-6(2)4-8/h5-6H,3-4H2,1-2H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 1.7 |
experimental value |
| 2.17 |
Eq1: Best externally predictive model (Validation set) |
| 2.22 |
Eq2: Full model, including all data (Training set) |
| 1.81 |
Tab2-9: Correlation with logKow (Validation set) |
| 2 |
Tab2-10: Correlation with logSw (Validation set) |
| 1.53 |
Tab2-11: logKow and aromaticity (Validation set) |
| 1.79 |
Tab2-12: logSw and aromaticity (Validation set) |