Abstract
The molar refraction, polarizability, and refractive index for a series of monocarboxylic, dicarboxylic, and unsaturated monocarboxylic acids, having a symmetric or asymmetric structure, were investigated by the application of quantitative structure property relationship (QSPR) technique. We used a linear regression method and a single molecular descriptor, the ZEP topological index, calculated in a simple manner, with the help of weighted electronic distances, and also calculated on the basis of the chemical structure of the molecules. The high-quality performance and predictive ability of the QSPR models obtained were validated by means of specific validation techniques: y-randomization test, the leave-one-out cross validation procedure, and external validation. The investigated properties are well modeled (with r2 > 0.99) by the ZEP index, using the regression analysis as a statistical tool for developing reliable QSPR models. Our approach provides an alternative technique to the existing additive methods for predicting the molar refraction and polarizability of carboxylic acids, which is essentially based on the summation of atom and/or functional group contributions or bond contributions, and of some correction increments.
Highlights
Anastasios Keramidas, Carboxylic acids form a family of organic compounds that contain the characteristic carboxyl functional group (-COOH or -CO2 H), and they constitute an important class of chemicals that are very important in industry and occur in many other processes
In order to develop predictive quantitative structure property relationship (QSPR) models for molecular refraction, refractive index, and polarizability values of carboxylic acids, we followed the following steps: (i) the selection of the data set; generation of molecular ZEP index for carboxylic acids used in this work; building QSPR models within the selected data set; validation of the obtained QSPR models using the y-randomization test and the internal and external validation strategies
We presented various QSPR models, as an alternative technique to the existing additive methods, for predicting the molar refraction, polarizability, and refraction index of carboxylic acids
Summary
Among the most significant uses of carboxylic acids are the following: in making soaps, detergents, and shampoos; in food industry; in pharmaceutical industry; in the manufacturing of rubber; in making dye stuffs, perfumes, and rayon. This series of fatty carboxylic acids is extremely good for human health. The use of the properties of carboxylic acids, as independent variables in QSAR models, has been steadily increasing [1,2,3,4,5]; QSPR models that involve the properties of carboxylic acids as dependent variables are very few. The carboxyl functional group is generally considered to be a highly polar organic functional group
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