engleski

Modeling solubility of aliphatic alcohols in water. Graph connectivity indices versus line graph connectivity indices

The aqueous solubility of aliphatic alcohols was modeled using valence vertex- and edge- connectivity indices. Aliphatic alcohols were represented by weighted trees and the corresponding weighted line graphs. We also searched for the optimum exponent that is used for computing connectivity indices. It is found that the optimum exponents are -0.425 and -0.675 for the valence vertex- and edge- connectivity indices, respectively, when the weighted trees represented alcohols. The best structure-water solubility model for aliphatic alcohols based on a single topological index is the model with the valence edge-connectivity index when the exponent is -0.675. The model based on the weighted line graphs and the valence vertex-connectivity index is identical to the model based on the corresponding weighted trees and the valence edge- connectivity index. The model based on the weighted line graphs and the valence edge- connectivity index with optimum exponent (-0.850) is poorer than the models based on the weighted trees and the valence vertex- or edge- connectivity indices with optimized exponents.In this chapter we report on modeling the aqueous solubility of aliphatic alcohols. We are interested in aliphatic alcohols because they are toxic materials and thus represent dangerous environmental pollutants. The toxic action of alcohols on the higher organisms, presumably through the phenomenom of narcosis, depends on their solubility in water. The lower alcohols: methanol, ethanol and propanol, mix with water in any ratio, while this is not the case with other aliphatic alcohols, especially higher ones.

line graph ; graph connectivity index ; line graph connectivity index ; solubility ; aliphatic alcohols

International Conference on Quality Control, Automation and Robotics : Conference Paper in Proceedings