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:259
Name:Endothal
Description:
Labels:Validation
CAS:145-73-3
InChi Code:InChI=1/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/f/h9,11H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.1

experimental value

1.44

Eq1: Best externally predictive model (Validation set)

1.56

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

1.99

Tab2-9: Correlation with logKow (Validation set)

1.02

Tab2-10: Correlation with logSw (Validation set)

1.7

Tab2-11: logKow and aromaticity (Validation set)

0.86

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources