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:143
Name:Trinitrobenzol
Description:SciFinder:1,3,5-Trinitrobenzene
Labels:Validation
CAS:99-35-4
InChi Code:InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.3

experimental value

2.03

Eq1: Best externally predictive model (Validation set)

2.24

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

1.54

Tab2-9: Correlation with logKow (Validation set)

2.44

Tab2-10: Correlation with logSw (Validation set)

1.59

Tab2-11: logKow and aromaticity (Validation set)

2.44

Tab2-12: logSw and aromaticity (Validation set)

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