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:313
Name:1,3-Dichlorobenzene
Description:
Labels:Training
CAS:541-73-1
InChi Code:InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.5

experimental value

2.55

Eq1: Best externally predictive model (Training set)

2.62

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

3

Tab2-9: Correlation with logKow (Training set)

2.62

Tab2-10: Correlation with logSw (Training set)

3.25

Tab2-11: logKow and aromaticity (Training set)

2.83

Tab2-12: logSw and aromaticity (Training set)

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