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 pK a 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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Maguna, F.P., Ninez, M.B., Okulik, N.B. et al. Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids. Russian Journal of General Chemistry 73, 1792–1798 (2003). https://doi.org/10.1023/B:RUGC.0000018657.40304.45
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DOI: https://doi.org/10.1023/B:RUGC.0000018657.40304.45