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:362
Name:Bensulide
Description:
Labels:Validation
CAS:741-58-2
InChi Code:InChI=1/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.5

experimental value

3.25

Eq1: Best externally predictive model (Validation set)

3.31

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

3.41

Tab2-9: Correlation with logKow (Validation set)

3.01

Tab2-10: Correlation with logSw (Validation set)

3.24

Tab2-11: logKow and aromaticity (Validation set)

2.9

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources