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QSPR study of the Henry's law constant for heterogeneous compounds
ArticleAbstract: We establish a Quantitative Structure-Property Relationships study on the Henry's law constant of 53Palabras claves:Henry's law constant, Molecular descriptors, PESTICIDES, quantitative structure-property relationships, Replacement methodAutores:Aranda J.F., Bacelo D.E., Fioressi S.E., Pablo R. DuchowiczFuentes:scopusReplacement Orthogonal Wavelengths Selection as a new method for multivariate calibration in spectroscopy
ArticleAbstract: Wavelength selection is a critical step in multivariate calibration. Variable selection methods arePalabras claves:FCAM-PLS, near-infrared spectroscopy, Orthogonalization, Replacement method, ROWS-MLRAutores:Bacelo D.E., Fioressi S.E., Goodarzi M., Pablo R. DuchowiczFuentes:scopusPbkp_redicting the bioconcentration factor through a conformation-independent QSPR study
ArticleAbstract: The ANTARES dataset is a large collection of known and verified experimental bioconcentration factorPalabras claves:Bioconcentration factor (BCF), Molecular descriptors, PESTICIDES, quantitative structure-property relationships, Replacement methodAutores:Aranda J.F., Bacelo D.E., Castro E.A., Leguizamón Aparicio M.S., Ocsachoque M.A., Pablo R. DuchowiczFuentes:scopusThe conformation-independent QSPR approach for pbkp_redicting the oxidation rate constant of water micropollutants
ArticleAbstract: In advanced water treatment processes, the degradation efficiency of contaminants depends on the reaPalabras claves:Molecular descriptors, quantitative structure-property relationships, Reaction rate constant, Replacement method, Water micropollutantAutores:Bacelo D.E., Bennardi D.O., Fioressi S.E., Ortiz E.V., Pablo R. DuchowiczFuentes:scopus