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:126
Name:2-Chlorotoluene
Description:
Labels:Validation
CAS:95-49-8
InChi Code:InChI=1/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.6

experimental value

2.34

Eq1: Best externally predictive model (Validation set)

2.38

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

2.93

Tab2-9: Correlation with logKow (Validation set)

2.36

Tab2-10: Correlation with logSw (Validation set)

3.17

Tab2-11: logKow and aromaticity (Validation set)

2.57

Tab2-12: logSw and aromaticity (Validation set)

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