Filling environmental data gaps with QSPR for ionic liquids: Modeling n-octanol/water coefficient was written by Rybinska, Anna;Sosnowska, Anita;Grzonkowska, Monika;Barycki, Maciej;Puzyn, Tomasz. And the article was included in Journal of Hazardous Materials in 2016.Recommanded Product: 125652-55-3 This article mentions the following:
Ionic liquids (ILs) form a wide group of compounds characterized by specific properties that allow using ILs in different fields of science and industry. Regarding that the growing production and use of ionic liquids increase probability of their emission to the environment, it is important to estimate the ability of these compounds to spread in the environment. One of the most important parameters that allow evaluating environmental mobility of compound is n-octanol/water partition coefficient (KOW). Exptl. measuring of the KOW values for a large number of compounds could be time consuming and costly. Instead, computational predictions are nowadays being used more often. The paper presents new quant. structure-property relationship (QSPR) model that allows predicting the logarithmic values of KOW for 335 ILs, for which the exptl. measured values had been unavailable. We also estimated bioaccumulation potential and point out which group of ILs could have neg. impact on environment. In the experiment, the researchers used many compounds, for example, 1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3Recommanded Product: 125652-55-3).
1-Butyl-3-methylpyridinium Chloride (cas: 125652-55-3) belongs to pyridine derivatives. Pyridine is diamagnetic and has a diamagnetic susceptibility of −48.7 × 10−6 cm3·mol−1.The molecular electric dipole moment is 2.2 debyes. The standard enthalpy of formation is 100.2 kJ·mol−1 in the liquid phase and 140.4 kJ·mol−1 in the gas phase. Several pyridine derivatives play important roles in biological systems. While its biosynthesis is not fully understood, nicotinic acid (vitamin B3) occurs in some bacteria, fungi, and mammals.Recommanded Product: 125652-55-3