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: | 583 | |
|---|---|---|
| Name: | 2,2',3,3',4,4'-Hexachlorobiphenyl | |
| Description: | ||
| Labels: | Training | |
| CAS: | 38380-07-3 | |
| InChi Code: | InChI=1/C12H4Cl6/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 |
|---|---|
| 5.7 |
experimental value |
| 4.91 |
Eq1: Best externally predictive model (Training set) |
| 4.95 |
Eq2: Full model, including all data (Training set) |
| 5.3 |
Tab2-9: Correlation with logKow (Training set) |
| 5.68 |
Tab2-10: Correlation with logSw (Training set) |
| 5.31 |
Tab2-11: logKow and aromaticity (Training set) |
| 5.65 |
Tab2-12: logSw and aromaticity (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID50858932 | US EPA CompTox Dashboard |