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:551
Name:Profluralin
Description:
Labels:Validation
CAS:26399-36-0
InChi Code:InChI=1/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4

experimental value

2.6

Eq1: Best externally predictive model (Validation set)

2.74

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

3.95

Tab2-9: Correlation with logKow (Validation set)

4.33

Tab2-10: Correlation with logSw (Validation set)

3.74

Tab2-11: logKow and aromaticity (Validation set)

4.14

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources