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:519
Name:Alachlor
Description:
Labels:Validation
CAS:15972-60-8
InChi Code:InChI=1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.3

experimental value

2.8

Eq1: Best externally predictive model (Validation set)

2.83

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

2.99

Tab2-9: Correlation with logKow (Validation set)

2.47

Tab2-10: Correlation with logSw (Validation set)

2.9

Tab2-11: logKow and aromaticity (Validation set)

2.43

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources