Artículo
Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds
Aranda, José Francisco
; Garro Martinez, Juan Ceferino
; Castro, Eduardo Alberto
; Duchowicz, Pablo Román
Fecha de publicación:
08/2016
Editorial:
Molecular Diversity Preservation International
Revista:
International Journal of Molecular Sciences
ISSN:
1422-0067
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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 and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IMIBIO-SL)
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos de INST. MULTIDICIPLINARIO DE INV. BIO. DE SAN LUIS
Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Citación
Aranda, José Francisco; Garro Martinez, Juan Ceferino; Castro, Eduardo Alberto; Duchowicz, Pablo Román; Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds; Molecular Diversity Preservation International; International Journal of Molecular Sciences; 17; 8; 8-2016; 1-9
Compartir
Altmétricas