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:423
Name:3-Chlorophenylurea
Description:
Labels:Validation
CAS:1967-27-7
InChi Code:InChI=1/C7H7ClN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)/f/h10H,9H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2

experimental value

1.88

Eq1: Best externally predictive model (Validation set)

2.01

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

1.94

Tab2-9: Correlation with logKow (Validation set)

2

Tab2-10: Correlation with logSw (Validation set)

2.08

Tab2-11: logKow and aromaticity (Validation set)

2.11

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources