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:429
Name:4,4'-Dichlorobiphenyl
Description:
Labels:Validation
CAS:2050-68-2
InChi Code:InChI=1/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4.3

experimental value

4

Eq1: Best externally predictive model (Validation set)

3.98

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

4.04

Tab2-9: Correlation with logKow (Validation set)

4.45

Tab2-10: Correlation with logSw (Validation set)

4.26

Tab2-11: logKow and aromaticity (Validation set)

4.58

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources