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Maguna F. P. Ninez M. B. Okulik N. B. Castro E. A. 《Russian Journal of General Chemistry》2003,73(11):1792-1798
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. 相似文献
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