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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

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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.

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