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:342
Name:4-Nitrobenzamide
Description:
Labels:Validation
CAS:619-80-7
InChi Code:InChI=1/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)/f/h8H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.9

experimental value

1.76

Eq1: Best externally predictive model (Validation set)

1.91

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

1.32

Tab2-9: Correlation with logKow (Validation set)

1.73

Tab2-10: Correlation with logSw (Validation set)

1.46

Tab2-11: logKow and aromaticity (Validation set)

1.82

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources