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:558
Name:3-Chloro-4-bromonitrobenzene
Description:
Labels:Validation
CAS:29682-39-1
InChi Code:InChI=1/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.6

experimental value

2.49

Eq1: Best externally predictive model (Validation set)

2.64

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

2.78

Tab2-9: Correlation with logKow (Validation set)

3.07

Tab2-10: Correlation with logSw (Validation set)

2.87

Tab2-11: logKow and aromaticity (Validation set)

3.13

Tab2-12: logSw and aromaticity (Validation set)