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:408
Name:Benfluralin
Description:
Labels:Validation
CAS:1861-40-1
InChi Code:InChI=1/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4

experimental value

2.41

Eq1: Best externally predictive model (Validation set)

2.56

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

4.08

Tab2-9: Correlation with logKow (Validation set)

4.33

Tab2-10: Correlation with logSw (Validation set)

3.87

Tab2-11: logKow and aromaticity (Validation set)

4.16

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources