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: | 463 | |
|---|---|---|
| Name: | Tetrapropyl dithiopyrophosphate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 3244-90-4 | |
| InChi Code: | InChI=1/C12H28O5P2S2/c1-5-9-13-18(20,14-10-6-2)17-19(21,15-11-7-3)16-12-8-4/h5-12H2,1-4H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.8 |
experimental value |
| 3.54 |
Eq1: Best externally predictive model (Validation set) |
| 3.58 |
Eq2: Full model, including all data (Training set) |
| 4.48 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.96 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.05 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.71 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6032510 | US EPA CompTox Dashboard |