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:18
Name:Lindane
Description:
Labels:Validation
CAS:58-89-9
InChi Code:InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3

experimental value

3.6

Eq1: Best externally predictive model (Validation set)

3.62

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

3.11

Tab2-9: Correlation with logKow (Validation set)

3.28

Tab2-10: Correlation with logSw (Validation set)

2.76

Tab2-11: logKow and aromaticity (Validation set)

3.01

Tab2-12: logSw and aromaticity (Validation set)