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:505
Name:2,2'-Dichlorobiphenyl
Description:
Labels:Validation
CAS:13029-08-8
InChi Code:InChI=1/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.9

experimental value

3.94

Eq1: Best externally predictive model (Validation set)

3.92

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

3.88

Tab2-9: Correlation with logKow (Validation set)

3.63

Tab2-10: Correlation with logSw (Validation set)

4.11

Tab2-11: logKow and aromaticity (Validation set)

3.8

Tab2-12: logSw and aromaticity (Validation set)

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