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:511
Name:Ethoprophos
Description:
Labels:Validation
CAS:13194-48-4
InChi Code:InChI=1/C8H19O2PS2/c1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.8

experimental value

1.88

Eq1: Best externally predictive model (Validation set)

1.91

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

3.03

Tab2-9: Correlation with logKow (Validation set)

2.19

Tab2-10: Correlation with logSw (Validation set)

2.68

Tab2-11: logKow and aromaticity (Validation set)

1.97

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources