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:547
Name:Iprobenfos
Description:
Labels:Validation
CAS:26087-47-8
InChi Code:InChI=1/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.4

experimental value

2.65

Eq1: Best externally predictive model (Validation set)

2.67

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

2.88

Tab2-9: Correlation with logKow (Validation set)

2.35

Tab2-10: Correlation with logSw (Validation set)

2.8

Tab2-11: logKow and aromaticity (Validation set)

2.31

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources