Abraham Model Descriptors for Melatonin; Prediction of Solution, Biological and Thermodynamic Properties

Abstract

Literature solubilities have been used to obtain properties or descriptors of melatonin. These indicate the chemical nature of melatonin: it is dipolar and has moderate hydrogen bond acidity and hydrogen bond basicity. The descriptors can be combined with equations that we have previously constructed to estimate water–solvent partition coefficients and solubilities in a huge number of organic solvents. In the same way, a range of biological properties can be estimated. These include blood–tissue partitions, water–skin partition and permeability through skin.

Thermodynamic Analysis of the Solubility of Propylparaben in Acetonitrile–Water Cosolvent Mixtures

“…Regarding environmental factors, solubility data allow for the design of more efficient processes, which means a reduction in waste and, therefore, a reduction in environmental impact, which is an issue that has become highly relevant and where many researchers have focused their attention [11,12]. In addition, some environmental parameters are calculated from the solubility data, such as Abraham parameters, which are used for the calculation of the lethal median molar concentration, bioaccumulation analysis and partitioning processes [13,14].…”

Thermodynamic Assessment of Triclocarban Dissolution Process in N-Methyl-2-pyrrolidone + Water Cosolvent Mixtures

“…In addition to interests in industrial processes, solubility also has relevance in environmental processes [23] since, from solubility, some important biological parameters can be determined, such as bioaccumulation [24].…”