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:574
Name:Imazalil
Description:
Labels:Validation
CAS:35554-44-0
InChi Code:InChI=1/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.7

experimental value

4.33

Eq1: Best externally predictive model (Validation set)

4.34

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

3.17

Tab2-9: Correlation with logKow (Validation set)

2.53

Tab2-10: Correlation with logSw (Validation set)

3.25

Tab2-11: logKow and aromaticity (Validation set)

2.62

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources