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:213
Name:Fensulfothion
Description:
Labels:Validation
CAS:115-90-2
InChi Code:InChI=1/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.5

experimental value

2.8

Eq1: Best externally predictive model (Validation set)

2.87

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

2.19

Tab2-9: Correlation with logKow (Validation set)

1.96

Tab2-10: Correlation with logSw (Validation set)

2.15

Tab2-11: logKow and aromaticity (Validation set)

1.95

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources