Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds

We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538molecular descriptors derived with PaDEL...

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Detalles Bibliográficos
Autores principales: Aranda, José Francisco, Garro Martinez, Juan C., Castro, Eduardo Alberto, Duchowicz, Pablo Román
Formato: Articulo
Lenguaje:Inglés
Publicado: 2016
Materias:
Química
Correlation and logic software
Estimation program interface suite software
Pharmaceutical data exploration laboratory software
Quantitative structure-property relationships
Replacement method
Soil sorption coefficient
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/86908
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata

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