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:604
Name:Triclopyr
Description:
Labels:Validation
CAS:55335-06-3
InChi Code:InChI=1/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.6

experimental value

2.54

Eq1: Best externally predictive model (Validation set)

2.7

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

2.38

Tab2-9: Correlation with logKow (Validation set)

2.32

Tab2-10: Correlation with logSw (Validation set)

2.4

Tab2-11: logKow and aromaticity (Validation set)

2.35

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources