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:594
Name:Hexazinone
Description:
Labels:Training
CAS:51235-04-2
InChi Code:InChI=1/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.7

experimental value

1.72

Eq1: Best externally predictive model (Training set)

1.83

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

1.96

Tab2-9: Correlation with logKow (Training set)

1.28

Tab2-10: Correlation with logSw (Training set)

1.67

Tab2-11: logKow and aromaticity (Training set)

1.09

Tab2-12: logSw and aromaticity (Training set)

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