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:343
Name:3-Bromoacetanilide
Description:
Labels:Validation
CAS:621-38-5
InChi Code:InChI=1/C8H8BrNO/c1-6(11)10-8-4-2-3-7(9)5-8/h2-5H,1H3,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2

experimental value

2.07

Eq1: Best externally predictive model (Validation set)

2.16

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

2.25

Tab2-9: Correlation with logKow (Validation set)

2.35

Tab2-10: Correlation with logSw (Validation set)

2.37

Tab2-11: logKow and aromaticity (Validation set)

2.44

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources