A topological substructural molecular design to predict soil sorption coefficients for pesticides.
Mol Divers
; 10(2): 109-18, 2006 May.
Article
em En
| MEDLINE
| ID: mdl-16710808
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.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Praguicidas
/
Solo
/
Poluentes do Solo
/
Relação Quantitativa Estrutura-Atividade
/
Modelos Químicos
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Mol Divers
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2006
Tipo de documento:
Article
País de afiliação:
Cuba
País de publicação:
Holanda