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: | 550 | |
|---|---|---|
| Name: | Chlornidine | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 26389-78-6 | |
| InChi Code: | InChI=1/C11H13Cl2N3O4/c1-8-6-9(15(17)18)11(10(7-8)16(19)20)14(4-2-12)5-3-13/h6-7H,2-5H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.9 |
experimental value |
| 3.06 |
Eq1: Best externally predictive model (Validation set) |
| 3.17 |
Eq2: Full model, including all data (Training set) |
| 3.17 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.68 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.05 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.56 |
Tab2-12: logSw and aromaticity (Validation set) |