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:500
Name:trans-1,3-Dichloropropene
Description:
Labels:Validation
CAS:10061-02-6
InChi Code:InChI=1/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.4

experimental value

1.59

Eq1: Best externally predictive model (Validation set)

1.7

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

2.07

Tab2-9: Correlation with logKow (Validation set)

1.88

Tab2-10: Correlation with logSw (Validation set)

1.77

Tab2-11: logKow and aromaticity (Validation set)

1.67

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources