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: | 47 | |
|---|---|---|
| Name: | 4,4-DDD | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 72-54-8 | |
| InChi Code: | InChI=1/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.8 |
experimental value |
| 4.85 |
Eq1: Best externally predictive model (Validation set) |
| 4.81 |
Eq2: Full model, including all data (Training set) |
| 4.53 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.36 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.59 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.4 |
Tab2-12: logSw and aromaticity (Validation set) |