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:149
Name:Amino-4-nitrobenzene
Description:
Labels:Validation
CAS:100-01-6
InChi Code:InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.9

experimental value

1.68

Eq1: Best externally predictive model (Validation set)

1.81

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

1.67

Tab2-9: Correlation with logKow (Validation set)

2.2

Tab2-10: Correlation with logSw (Validation set)

1.87

Tab2-11: logKow and aromaticity (Validation set)

2.33

Tab2-12: logSw and aromaticity (Validation set)