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:414
Name:Picloram
Description:
Labels:Validation
CAS:1918-02-1
InChi Code:InChI=1/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)/f/h12H,10H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.3

experimental value

2.24

Eq1: Best externally predictive model (Validation set)

2.42

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

1.97

Tab2-9: Correlation with logKow (Validation set)

2.33

Tab2-10: Correlation with logSw (Validation set)

2.04

Tab2-11: logKow and aromaticity (Validation set)

2.37

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources