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: | 470 | |
|---|---|---|
| Name: | TEDP | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 3689-24-5 | |
| InChi Code: | InChI=1/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.7 |
experimental value |
| 2.86 |
Eq1: Best externally predictive model (Validation set) |
| 2.95 |
Eq2: Full model, including all data (Training set) |
| 3.28 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.96 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.91 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.71 |
Tab2-12: logSw and aromaticity (Validation set) |