A topological substructural molecular design to predict soil sorption coefficients for pesticides.
A TOPological Sub-structural MOlecular DEsign (TOPS-MODE) approach was used to predict the soil sorption coefficients for a set of pesticide compounds. The obtained model accounted for more than 85% of the data variance and demonstrated the importance of the dipole moment, the standard distance, the polarizability, and the hydrophobicity in describing the property under study. In addition, we compared this new model to a previous one using different descriptors such as WHIM and molecular connectivity indices. Finally, the TOPS-MODE was used to calculate the contribution of different fragments to the soil sorption coefficient of the compounds studied. The present approximation proved to be a good method for studying the soil sorption coefficient for pesticides, but it could also be extended to other series of chemicals.
González
Maykel Pérez
MP
Unit of Services, Experimental Sugar Cane Station "Villa Clara-Cienfuegos", Ranchuelo, 53100, Villa Clara, Cuba. mpgonzalez76@yahoo.es
Helguera
Aliuska Morales
AM
Collado
Isidro G
IG
D000327:Adsorption; D003198:Computer Simulation; D008956:Models, Chemical; D010575:Pesticides / Q000737:chemistry* / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D012987:Soil / Q000032:analysis*; D012989:Soil Pollutants / Q000032:analysis*
D010575:Pesticides; D012987:Soil; D012989:Soil Pollutants