COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS

ABSTRACT Carboxylic acids have clearly been absent from the quantitative structure-property relationship literature. The studies of the quantitative structure-property relationships (QSPR) involve various chemometric methods in which the physico-chemical behavior of a compound is correlated with its...

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Autores principales:	Mohammaei,Fahimeh, Mohammadinasab,Esmat
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2018
Materias:	Octanol-Water Coefficient Partition MLR Method Saturated Monocarboxilic Acid
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000304068
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spelling	oai:scielo:S0717-970720180003040682018-10-03COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORSMohammaei,FahimehMohammadinasab,Esmat Octanol-Water Coefficient Partition MLR Method Saturated Monocarboxilic Acid ABSTRACT Carboxylic acids have clearly been absent from the quantitative structure-property relationship literature. The studies of the quantitative structure-property relationships (QSPR) involve various chemometric methods in which the physico-chemical behavior of a compound is correlated with its structure represented by the structural indices. For example, QSPR methods are applied for the prediction of octanol-water partition coefficient of an organic compound. In this study, the relationship between the octanol/water coefficient partition and molecular descriptors was investigated. Also, the multiple linear-regression method based on QSPR methodology was applied to predict the Log P of saturated mono-carboxylic acids C1-C22. On the other hand, the relation [Log P = – 0.426 (Platt) + 0.190 (V/ A°3) – 0.155 (Max.P.A/ A°2) – 1.914 (X) – 1.576; N = 22, R2 = 0.995, F = 917.005, DW =1.391] was generated for selected mono-carboxylic acids. The results of study indicated that the Platt, Randic, Volume and Maximum-Projection-Area descriptors have an important role in predicting the octanol/water coefficient partition of saturated monocarboxylic acids (C1-C22).info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.63 n.3 20182018-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000304068en10.4067/s0717-97072018000304068
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Octanol-Water Coefficient Partition MLR Method Saturated Monocarboxilic Acid
spellingShingle	Octanol-Water Coefficient Partition MLR Method Saturated Monocarboxilic Acid Mohammaei,Fahimeh Mohammadinasab,Esmat COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS
description	ABSTRACT Carboxylic acids have clearly been absent from the quantitative structure-property relationship literature. The studies of the quantitative structure-property relationships (QSPR) involve various chemometric methods in which the physico-chemical behavior of a compound is correlated with its structure represented by the structural indices. For example, QSPR methods are applied for the prediction of octanol-water partition coefficient of an organic compound. In this study, the relationship between the octanol/water coefficient partition and molecular descriptors was investigated. Also, the multiple linear-regression method based on QSPR methodology was applied to predict the Log P of saturated mono-carboxylic acids C1-C22. On the other hand, the relation [Log P = – 0.426 (Platt) + 0.190 (V/ A°3) – 0.155 (Max.P.A/ A°2) – 1.914 (X) – 1.576; N = 22, R2 = 0.995, F = 917.005, DW =1.391] was generated for selected mono-carboxylic acids. The results of study indicated that the Platt, Randic, Volume and Maximum-Projection-Area descriptors have an important role in predicting the octanol/water coefficient partition of saturated monocarboxylic acids (C1-C22).
author	Mohammaei,Fahimeh Mohammadinasab,Esmat
author_facet	Mohammaei,Fahimeh Mohammadinasab,Esmat
author_sort	Mohammaei,Fahimeh
title	COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS
title_short	COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS
title_full	COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS
title_fullStr	COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS
title_full_unstemmed	COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS
title_sort	coefficient partition prediction of saturated monocarboxylic acids using the molecular descriptors
publisher	Sociedad Chilena de Química
publishDate	2018
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072018000304068
work_keys_str_mv	AT mohammaeifahimeh coefficientpartitionpredictionofsaturatedmonocarboxylicacidsusingthemoleculardescriptors AT mohammadinasabesmat coefficientpartitionpredictionofsaturatedmonocarboxylicacidsusingthemoleculardescriptors
_version_	1714200928225067008

COEFFICIENT PARTITION PREDICTION OF SATURATED MONOCARBOXYLIC ACIDS USING THE MOLECULAR DESCRIPTORS

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