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:177
Name:4-Bromophenol
Description:
Labels:Validation
CAS:106-41-2
InChi Code:InChI=1/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.4

experimental value

1.82

Eq1: Best externally predictive model (Validation set)

1.92

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

2.41

Tab2-9: Correlation with logKow (Validation set)

1.49

Tab2-10: Correlation with logSw (Validation set)

2.69

Tab2-11: logKow and aromaticity (Validation set)

1.74

Tab2-12: logSw and aromaticity (Validation set)

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