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:522
Name:Methyl N-(3,4-dichlorophenyl)carbamate
Description:Name and CAS did not match. CAS changed, CAS in original table: 18315-50-9
Labels:Validation
CAS:1918-18-9
InChi Code:InChI=1/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.7

experimental value

2.31

Eq1: Best externally predictive model (Validation set)

2.42

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

3

Tab2-9: Correlation with logKow (Validation set)

2.6

Tab2-10: Correlation with logSw (Validation set)

3.01

Tab2-11: logKow and aromaticity (Validation set)

2.62

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources