Molecular Descriptors Family on Structure- Activity Relationships: Modeling Herbicidal Activity of Substituted Triazines Class

Herbicidal activity of a set of thirty 1,3,5-substituted-triazines were studied using an original structure-activity relationships approach. The cross-validation leave-one-out correlation score, the training vs. test analysis, and the model stability sustained the prediction ability of the best performing multi-varied model with four variables. The comparison with the previous reported model was performed by the use of correlated correlation analysis. The obtained multi-varied MDF-SAR model with four-descriptors shows that the herbicidal activity of 1,3,5substituted-triazines is of geometrical and topological nature and is strongly depended on partial charges and number of directly bonded hydrogen’s.