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:411
Name:Ipazine
Description:
Labels:Validation
CAS:1912-25-0
InChi Code:InChI=1/C10H18ClN5/c1-5-16(6-2)10-14-8(11)13-9(15-10)12-7(3)4/h7H,5-6H2,1-4H3,(H,12,13,14,15)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.1

experimental value

2.68

Eq1: Best externally predictive model (Validation set)

2.76

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

2.59

Tab2-9: Correlation with logKow (Validation set)

2.9

Tab2-10: Correlation with logSw (Validation set)

2.56

Tab2-11: logKow and aromaticity (Validation set)

2.86

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources