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:502
Name:Terbufos sulfoxide
Description:
Labels:Validation
CAS:10548-10-4
InChi Code:InChI=1/C9H21O3PS3/c1-6-11-13(14,12-7-2)15-8-16(10)9(3,4)5/h6-8H2,1-5H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.2

experimental value

2.41

Eq1: Best externally predictive model (Validation set)

2.45

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

2.18

Tab2-9: Correlation with logKow (Validation set)

2.1

Tab2-10: Correlation with logSw (Validation set)

1.88

Tab2-11: logKow and aromaticity (Validation set)

1.89

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources