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: | 282 | |
|---|---|---|
| Name: | 13H-Dibenzo[a,i]carbazole | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 239-64-5 | |
| InChi Code: | InChI=1/C20H13N/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-12,21H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 6 |
experimental value |
| 5.65 |
Eq1: Best externally predictive model (Validation set) |
| 5.55 |
Eq2: Full model, including all data (Training set) |
| 4.77 |
Tab2-9: Correlation with logKow (Validation set) |
| 4.87 |
Tab2-10: Correlation with logSw (Validation set) |
| 5.1 |
Tab2-11: logKow and aromaticity (Validation set) |
| 5.1 |
Tab2-12: logSw and aromaticity (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9075373 | US EPA CompTox Dashboard |