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:583
Name:2,2',3,3',4,4'-Hexachlorobiphenyl
Description:
Labels:Training
CAS:38380-07-3
InChi Code:InChI=1/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
5.7

experimental value

4.91

Eq1: Best externally predictive model (Training set)

4.95

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

5.3

Tab2-9: Correlation with logKow (Training set)

5.68

Tab2-10: Correlation with logSw (Training set)

5.31

Tab2-11: logKow and aromaticity (Training set)

5.65

Tab2-12: logSw and aromaticity (Training set)

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