Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids |
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| Authors: | Maguna F. P. Ninez M. B. Okulik N. B. Castro E. A. |
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| Affiliation: | (1) CEQUINOR, Departamento de Quimica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Argentina |
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| Abstract: | The results of a QSPR study of the toxicity of carboxylic acids in aqueous solution are reported. The molecular set comprises 35 carboxylic acids with the corresponding pKa values in water. The set of molecular and topological parameters includes electrotopological state of the carboxy and methyl groups, molar refractivity, refractive index, n-octanol-water partition coefficient logKo/w, surface tension, and polarizability. Quite reasonable estimates are obtained, which improve the results of previous theoretical calculations. |
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