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: | 601 | |
|---|---|---|
| Name: | 2,2',3,4,5,5',6-Heptachlorobiphenyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 52712-05-7 | |
| InChi Code: | InChI=1/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.8 |
experimental value |
| 5.2 |
Eq1: Best externally predictive model (Validation set) |
| 5.17 |
Eq2: Full model, including all data (Training set) |
| 5.71 |
Tab2-9: Correlation with logKow (Validation set) |
| 5.03 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.68 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.01 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1074175 | US EPA CompTox Dashboard |