Which structural features stand behind micelization of ionic liquids? Quantitative Structure-Property Relationship studies

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• 作者：Maciej Barycki ; Anita Sosnowska ; Tomasz Puzyn ; ^{t.puzyn@qsar.eu.org" class="auth_mail" title="E-mail the corresponding author}
• 关键词：QSPR ; Quantitative Structure-Property Relationship ; IL ; ionic liquid ; CMC ; critical micelization concentration ; GETAWAY ; GEometry ; Topology ; and Atom-Weights AssemblY descriptors ; IFT ; interferential tension measurement ; ST ; surface tension measurement ; EC ; electric conductivity measurement ; GA ; Genetic Algorithm ; MLR ; Multiple Linear Regression ; R2/Q2 ; determination coefficient ; CCC ; Concordance Correlation Coefficient ; RMSE ; Root Mean Square Error ; MAE ; Mean Average Error ; AD ; applicability do
• 刊名：Journal of Colloid and Interface Science
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：487
• 期：Complete
• 页码：475-483
• 全文大小：1196 K

文摘

Different ions constituting ionic liquids (ILs) change their properties, including the Critical Micelization Concentration (CMC). It is possible to identify and quantitatively describe specific structural ions’ features having influence on the micelization of ILs. Moreover, it should be possible to verify, whether the phenomenon of micelization is governed by the influence of the single ion only, rather than being a sum of both ions’ mutual influence.

Experimental

The qualitative and quantitative description of the structural properties responsible for micelles formation was performed with the use of the Quantitative Structure-Property Relationship (QSPR) approach. Structural features were expressed with help of the molecular GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) descriptors system. The QSPR model was properly validated and its quality and usability was additionally proven by applying it to predict the CMC for 15,000 computationally designed ILs. It was the first model to the CMC assessment for ILs.

Findings

The analysis showed that longer (containing big hydrophobic domain), less spherical and not “folded” cations as well as bigger anions are the main factors causing the decrease of CMC. According to the presented model, the influence of cations and anions is independent.