Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids |
| |
| Authors: | Maguna F P Ninez M B Okulik N B Castro E A |
| |
| Institution: | (1) CEQUINOR, Departamento de Quimica, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Argentina |
| |
| 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. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
