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:309
Name:3,4-Dinitrobenzoic Acid
Description:
Labels:Validation
CAS:528-45-0
InChi Code:InChI=1/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.5

experimental value

1.93

Eq1: Best externally predictive model (Validation set)

2.12

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

1.83

Tab2-9: Correlation with logKow (Validation set)

1.67

Tab2-10: Correlation with logSw (Validation set)

1.86

Tab2-11: logKow and aromaticity (Validation set)

1.71

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources