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: | 322 | |
|---|---|---|
| Name: | 4-Bromonitrobenzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 586-78-7 | |
| InChi Code: | InChI=1/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 2.4 |
experimental value |
| 2.13 |
Eq1: Best externally predictive model (Validation set) |
| 2.26 |
Eq2: Full model, including all data (Training set) |
| 2.39 |
Tab2-9: Correlation with logKow (Validation set) |
| 2.64 |
Tab2-10: Correlation with logSw (Validation set) |
| 2.55 |
Tab2-11: logKow and aromaticity (Validation set) |
| 2.75 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7060415 | US EPA CompTox Dashboard |