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:359
Name:Propanil
Description:
Labels:Validation
CAS:709-98-8
InChi Code:InChI=1/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.2

experimental value

2.48

Eq1: Best externally predictive model (Validation set)

2.55

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

2.71

Tab2-9: Correlation with logKow (Validation set)

2.58

Tab2-10: Correlation with logSw (Validation set)

2.74

Tab2-11: logKow and aromaticity (Validation set)

2.61

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources