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:210
Name:Chlorendic acid
Description:
Labels:Validation
CAS:115-28-6
InChi Code:InChI=1/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)/f/h16,18H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.8

experimental value

3.27

Eq1: Best externally predictive model (Validation set)

3.38

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

2.75

Tab2-9: Correlation with logKow (Validation set)

1.83

Tab2-10: Correlation with logSw (Validation set)

2.42

Tab2-11: logKow and aromaticity (Validation set)

1.63

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources