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:481
Name:Propyl-N-phenylcarbamate
Description:
Labels:Validation
CAS:5532-90-1
InChi Code:InChI=1/C10H13NO2/c1-2-8-13-10(12)11-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.1

experimental value

1.95

Eq1: Best externally predictive model (Validation set)

2.02

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

2.54

Tab2-9: Correlation with logKow (Validation set)

2.48

Tab2-10: Correlation with logSw (Validation set)

2.58

Tab2-11: logKow and aromaticity (Validation set)

2.52

Tab2-12: logSw and aromaticity (Validation set)