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:26
Name:4-Nitrobenzoic acid
Description:
Labels:Validation
CAS:62-23-7
InChi Code:InChI=1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.5

experimental value

1.84

Eq1: Best externally predictive model (Validation set)

1.99

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

1.98

Tab2-9: Correlation with logKow (Validation set)

2.51

Tab2-10: Correlation with logSw (Validation set)

2.08

Tab2-11: logKow and aromaticity (Validation set)

2.57

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources