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:128
Name:2-Chlorophenol
Description:
Labels:Validation
CAS:95-57-8
InChi Code:InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.2

experimental value

1.81

Eq1: Best externally predictive model (Validation set)

1.91

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

2.14

Tab2-9: Correlation with logKow (Validation set)

1.33

Tab2-10: Correlation with logSw (Validation set)

2.43

Tab2-11: logKow and aromaticity (Validation set)

1.59

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources