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: | 430 | |
|---|---|---|
| Name: | 2-Chlorobiphenyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 2051-60-7 | |
| InChi Code: | InChI=1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 3.5 |
experimental value |
| 3.62 |
Eq1: Best externally predictive model (Validation set) |
| 3.6 |
Eq2: Full model, including all data (Training set) |
| 3.61 |
Tab2-9: Correlation with logKow (Validation set) |
| 3.41 |
Tab2-10: Correlation with logSw (Validation set) |
| 3.9 |
Tab2-11: logKow and aromaticity (Validation set) |
| 3.62 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6040298 | US EPA CompTox Dashboard |