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:220
Name:2,4,6-Trinitrotoluene
Description:
Labels:Validation
CAS:118-96-7
InChi Code:InChI=1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.7

experimental value

2.16

Eq1: Best externally predictive model (Validation set)

2.33

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

1.8

Tab2-9: Correlation with logKow (Validation set)

2.62

Tab2-10: Correlation with logSw (Validation set)

1.82

Tab2-11: logKow and aromaticity (Validation set)

2.59

Tab2-12: logSw and aromaticity (Validation set)

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