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:373
Name:3-Phenyl-1-cyclohexylurea
Description:
Labels:Validation
CAS:886-59-9
InChi Code:InChI=1/C13H18N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H2,14,15,16)/f/h14-15H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.1

experimental value

2.45

Eq1: Best externally predictive model (Validation set)

2.48

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

2.75

Tab2-9: Correlation with logKow (Validation set)

2.58

Tab2-10: Correlation with logSw (Validation set)

2.69

Tab2-11: logKow and aromaticity (Validation set)

2.54

Tab2-12: logSw and aromaticity (Validation set)