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: | 576 | |
|---|---|---|
| Name: | Hexabromobiphenyl | |
| Description: | SciFinder: 1,1'-Biphenyl, hexabromo-; Incompletely Defined Substance | |
| Labels: | Validation | |
| CAS: | 36355-01-8 | |
| InChi Code: | InChI=1/C12H4Br6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 4.9 |
experimental value |
| 5.37 |
Eq1: Best externally predictive model (Validation set) |
| 5.35 |
Eq2: Full model, including all data (Training set) |
| 4.76 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.86 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.81 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.87 |
Tab2-12: logSw and aromaticity (Validation set) |