10967/135 - QDB Compounds

QsarDB Repository

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

ValueSource 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