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:121
Name:2,4-D acid
Description:
Labels:Validation
CAS:94-75-7
InChi Code:InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.5

experimental value

2.48

Eq1: Best externally predictive model (Validation set)

2.59

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

2.55

Tab2-9: Correlation with logKow (Validation set)

2.22

Tab2-10: Correlation with logSw (Validation set)

2.59

Tab2-11: logKow and aromaticity (Validation set)

2.27

Tab2-12: logSw and aromaticity (Validation set)

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