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:109
Name:Phenazine
Description:
Labels:Validation
CAS:92-82-0
InChi Code:InChI=1/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.4

experimental value

3.41

Eq1: Best externally predictive model (Validation set)

3.45

Eq2: Full model, including all data (Training set)

2.57

Tab2-9: Correlation with logKow (Validation set)

3.12

Tab2-10: Correlation with logSw (Validation set)

3.03

Tab2-11: logKow and aromaticity (Validation set)

3.43

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources