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:262
Name:4-Aminobenzoic acid
Description:
Labels:Validation
CAS:150-13-0
InChi Code:InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.1

experimental value

1.54

Eq1: Best externally predictive model (Validation set)

1.66

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

1.32

Tab2-9: Correlation with logKow (Validation set)

1.69

Tab2-10: Correlation with logSw (Validation set)

1.55

Tab2-11: logKow and aromaticity (Validation set)

1.84

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources