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:139
Name:Nitrobenzene
Description:
Labels:Validation
CAS:98-95-3
InChi Code:InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.1

experimental value

1.75

Eq1: Best externally predictive model (Validation set)

1.87

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

1.94

Tab2-9: Correlation with logKow (Validation set)

1.95

Tab2-10: Correlation with logSw (Validation set)

2.18

Tab2-11: logKow and aromaticity (Validation set)

2.13

Tab2-12: logSw and aromaticity (Validation set)

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