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: | 440 | |
|---|---|---|
| Name: | Octachloronaphthalene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 2234-13-1 | |
| InChi Code: | InChI=1/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12 |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.9 |
experimental value |
| 4.95 |
Eq1: Best externally predictive model (Validation set) |
| 4.91 |
Eq2: Full model, including all data (Training set) |
| 5.9 |
Tab2-9: Correlation with logKow (Validation set) |
| 6.04 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.84 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.96 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6025800 | US EPA CompTox Dashboard |