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:437
Name:Hydroxyatrazine
Description:
Labels:Validation
CAS:2163-68-0
InChi Code:InChI=1/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)/f/h9-11H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3

experimental value

1.45

Eq1: Best externally predictive model (Validation set)

1.58

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

2.1

Tab2-9: Correlation with logKow (Validation set)

3.36

Tab2-10: Correlation with logSw (Validation set)

2.14

Tab2-11: logKow and aromaticity (Validation set)

3.33

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources