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:430
Name:2-Chlorobiphenyl
Description:
Labels:Validation
CAS:2051-60-7
InChi Code:InChI=1/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.5

experimental value

3.62

Eq1: Best externally predictive model (Validation set)

3.6

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

3.61

Tab2-9: Correlation with logKow (Validation set)

3.41

Tab2-10: Correlation with logSw (Validation set)

3.9

Tab2-11: logKow and aromaticity (Validation set)

3.62

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources