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: | 78 | |
|---|---|---|
| Name: | Pentabromoethylbenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 85-22-3 | |
| InChi Code: | InChI=1/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.9 |
experimental value |
| 4.16 |
Eq1: Best externally predictive model (Validation set) |
| 4.17 |
Eq2: Full model, including all data (Training set) |
| 5.43 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.73 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.31 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.6 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7021782 | US EPA CompTox Dashboard |