An Improved Qsar Analysis of the Toxicity of Aliphatic Carboxylic Acids

Science Direct Working Paper No S1574-0331(04)70268-4

11 Pages Posted: 26 May 2017 Last revised: 9 Dec 2017

See all articles by Fabiana P. Maguna

Fabiana P. Maguna

affiliation not provided to SSRN

F. Maguna

Universidad Nacional del Nordeste - Facultad de Agroindustrias

MB Núnez

Universidad Nacional del Nordeste - Facultad de Agroindustrias

NB Okulik

Universidad Nacional del Nordeste - Facultad de Agroindustrias

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: May 2002

Abstract

Results for a QSPR study of the acidity of carboxylic acids in aqueous solution are reported. The molecular set comprises 35 carboxylic acids with their corresponding pK values in water. Molecular and topological parameters comprises state E, molar refractivity, refraction index, log K, E, surface tension and polarizability. Estimations are quite reasonable and they improve previous theoretical calculations.

Keywords: Carboxylic acids, QSAR analysis, log(IGC) data

Suggested Citation

Maguna, Fabiana P. and Maguna, F. and Núnez, MB and Okulik, NB and Castro, Eduardo Alberto, An Improved Qsar Analysis of the Toxicity of Aliphatic Carboxylic Acids (May 2002). Chemistry Preprint Archive Vol. 2002, Issue 5, pp 177-187. Available at SSRN: https://ssrn.com/abstract=2969274

Fabiana P. Maguna (Contact Author)

affiliation not provided to SSRN

No Address Available

F. Maguna

Universidad Nacional del Nordeste - Facultad de Agroindustrias ( email )

Chaco
Argentina

MB Núnez

Universidad Nacional del Nordeste - Facultad de Agroindustrias

Chaco
Argentina

NB Okulik

Universidad Nacional del Nordeste - Facultad de Agroindustrias

Chaco
Argentina

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

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