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: | 272 | |
|---|---|---|
| Name: | 7H-Dibenzo[c,g]carbazole | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 194-59-2 | |
| InChi Code: | InChI=1/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H |
Properties
logKoc: logarithm of soil sorption coefficient i
| Value | Source or prediction |
|---|---|
| 6 |
experimental value |
| 5.69 |
Eq1: Best externally predictive model (Validation set) |
| 5.59 |
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 |
|---|---|
| DTXSID9059755 | US EPA CompTox Dashboard |