title: Conformation-Independent QSPR Approach for the Soil Sorption Coefficient of Heterogeneous Compounds.
abstract: 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 17,538 molecular 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.
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, Sucursal 4, C.C. 16, La Plata 1900, Argentina. jfaranda10@gmail.com.
authors.forename: José F
authors.initials: JF
authors.lastname: Aranda
authors.affiliation: Instituto Multidisciplinario de Investigaciones Biológicas IMIBIO-SL (CCT San Luis), Departamento de Química, Universidad Nacional de San Luis, Chacabuco 917, San Luis 5700, Argentina. jcgarro@unsl.edu.ar.
authors.forename: Juan C
authors.initials: JC
authors.lastname: Garro Martinez
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, Sucursal 4, C.C. 16, La Plata 1900, Argentina. eacast@gmail.com.
authors.forename: Eduardo A
authors.initials: EA
authors.lastname: Castro
authors.affiliation: Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, Sucursal 4, C.C. 16, La Plata 1900, Argentina. pabloducho@gmail.com.
authors.forename: Pablo R
authors.initials: PR
authors.lastname: Duchowicz
mesh_terms: D000327:Adsorption; D001673:Biodegradation, Environmental; D005557:Formaldehyde / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D010575:Pesticides / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment; D012987:Soil / Q000737:chemistry*; D012989:Soil Pollutants / Q000737:chemistry*; D012995:Solubility
chemical_list: D010575:Pesticides; D012987:Soil; D012989:Soil Pollutants; D005557:Formaldehyde
keywords: Correlation and Logic software; Estimation Program Interface Suite software; Pharmaceutical Data Exploration Laboratory software; Quantitative Structure-Property Relationships; Replacement Method; soil sorption coefficient