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:214
Name:Aldicarb
Description:
Labels:Validation
CAS:116-06-3
InChi Code:InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.6

experimental value

1.57

Eq1: Best externally predictive model (Validation set)

1.68

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

1.51

Tab2-9: Correlation with logKow (Validation set)

1.7

Tab2-10: Correlation with logSw (Validation set)

1.25

Tab2-11: logKow and aromaticity (Validation set)

1.5

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources