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:518
Name:2,2',6,6'-Tetrachlorobiphenyl
Description:
Labels:Validation
CAS:15968-05-5
InChi Code:InChI=1/C12H6Cl4/c13-7-3-1-4-8(14)11(7)12-9(15)5-2-6-10(12)16/h1-6H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
5

experimental value

4.5

Eq1: Best externally predictive model (Validation set)

4.48

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

4.48

Tab2-9: Correlation with logKow (Validation set)

4.84

Tab2-10: Correlation with logSw (Validation set)

4.6

Tab2-11: logKow and aromaticity (Validation set)

4.9

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources