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: | 518 | |
|---|---|---|
| Name: | 2,2',6,6'-Tetrachlorobiphenyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 15968-05-5 | |
| InChi Code: | InChI=1/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5 |
experimental value |
| 4.5 |
Eq1: Best externally predictive model (Validation set) |
| 4.48 |
Eq2: Full model, including all data (Training set) |
| 4.48 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.84 |
Tab2-10: Correlation with logSw (Validation set) |
| 4.6 |
Tab2-11: logKow and aromaticity (Validation set) |
| 4.9 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0065983 | US EPA CompTox Dashboard |