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:283
Name:Acridine
Description:
Labels:Validation
CAS:260-94-6
InChi Code:InChI=1/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4.1

experimental value

3.67

Eq1: Best externally predictive model (Validation set)

3.66

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

2.91

Tab2-9: Correlation with logKow (Validation set)

2.91

Tab2-10: Correlation with logSw (Validation set)

3.36

Tab2-11: logKow and aromaticity (Validation set)

3.23

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources