|
Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. April 2004, Volume 3, Number 4, 200-208 |
QSAR with Constitutional Descriptors for the Herbicidal
Properties of Fluorovinyloxyacetamides
Maykel Pérez González, Aliuska Morales Helguera, Ricardo Medina, and Reinaldo Molina Ruiz
Internet Electron. J. Mol. Des. 2004, 3, 200-208
|
Abstract:
The family of Dragon descriptors was used to assess the
herbicidal property of a fluorovinyloxyacetamide set of
compounds. The best model was obtained with constitutional
descriptors, which explained more than 83 % of data variance,
stressing the importance of mean atomic Sanderson
electronegativity, molecular polarizability as well as the number
of O and F atoms and aromatic bonds, to describe herbicidal
properties. On the other hand, this model was superior to those
obtained with Galvez topological charge indexes, 2D
autocorrelation and Randic molecular profiles descriptors, when
we use the same numbers of variables. This approach provides a
good method for assessing herbicidal properties of this type of
compounds, which could be extended to other chemicals.
|