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: | 571 | |
|---|---|---|
| Name: | 2,2',4,4',5,5'-Hexachlorobiphenyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 35065-27-1 | |
| InChi Code: | InChI=1/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.9 |
experimental value |
| 4.98 |
Eq1: Best externally predictive model (Validation set) |
| 4.95 |
Eq2: Full model, including all data (Training set) |
| 5.24 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.45 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.25 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.43 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2032180 | US EPA CompTox Dashboard |