Improved QSAR Análisis of the Toxicity of Aliphatic Carboxilic Acids

F.P. MAGUNA; M.B. NÚÑEZ; N. B. OKULIK; E.A. CASTRO

RUSSIAN JOURNAL OF GENERAL CHEMISTRY

MAIK NAUKA/INTERPERIODICA/SPRINGER

Lugar: Kiev; Año: 2003 vol. 73 p. 1893 - 1899

1070-3632

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.