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:164
Name:Ethyl-N-phenylcarbamate
Description:
Labels:Validation
CAS:101-99-5
InChi Code:InChI=1/C9H11NO2/c1-2-12-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.8

experimental value

1.79

Eq1: Best externally predictive model (Validation set)

1.87

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

2.23

Tab2-9: Correlation with logKow (Validation set)

2.21

Tab2-10: Correlation with logSw (Validation set)

2.32

Tab2-11: logKow and aromaticity (Validation set)

2.28

Tab2-12: logSw and aromaticity (Validation set)

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