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:405
Name:Nitrofen
Description:
Labels:Validation
CAS:1836-75-5
InChi Code:InChI=1/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.7

experimental value

3.58

Eq1: Best externally predictive model (Validation set)

3.66

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

3.68

Tab2-9: Correlation with logKow (Validation set)

3.78

Tab2-10: Correlation with logSw (Validation set)

3.79

Tab2-11: logKow and aromaticity (Validation set)

3.85

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources