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:135
Name:1,2-Dibromo-3-chloropropane
Description:
Labels:Training
CAS:96-12-8
InChi Code:InChI=1/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2

experimental value

1.93

Eq1: Best externally predictive model (Training set)

2.04

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

2.65

Tab2-9: Correlation with logKow (Training set)

2.08

Tab2-10: Correlation with logSw (Training set)

2.33

Tab2-11: logKow and aromaticity (Training set)

1.86

Tab2-12: logSw and aromaticity (Training set)

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