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:498
Name:Mevinphos(cis)
Description:
Labels:Validation
CAS:7786-34-7
InChi Code:InChI=1/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2

experimental value

1.16

Eq1: Best externally predictive model (Validation set)

1.3

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

1.55

Tab2-9: Correlation with logKow (Validation set)

0.59

Tab2-10: Correlation with logSw (Validation set)

1.29

Tab2-11: logKow and aromaticity (Validation set)

0.45

Tab2-12: logSw and aromaticity (Validation set)