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:392
Name:Butyl-N-phenylcarbamate
Description:
Labels:Validation
CAS:1538-74-5
InChi Code:InChI=1/C11H15NO2/c1-2-3-9-14-11(13)12-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.3

experimental value

2.13

Eq1: Best externally predictive model (Validation set)

2.18

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

2.85

Tab2-9: Correlation with logKow (Validation set)

2.75

Tab2-10: Correlation with logSw (Validation set)

2.85

Tab2-11: logKow and aromaticity (Validation set)

2.76

Tab2-12: logSw and aromaticity (Validation set)