TY - JOUR

T1 - Predicting the properties of deep eutectic solvents based on choline chloride and carboxylic acids and their mixtures with water using QSPR approach

AU - Владимирова, Надежда Игоревна

AU - Бочко, Татьяна Николаевна

AU - Шишов, Андрей Юрьевич

AU - Кирсанов, Дмитрий Олегович

PY - 2024/7/5

Y1 - 2024/7/5

N2 - Deep eutectic solvents (DES) are increasingly popular materials in various fields of chemistry. The set of properties of a particular DES determines the range of its applicability for a certain task. Tailoring these properties to meet the needs of various applications can be tedious, as it may require a large amount of experimental work. Here we propose the use of quantitative structure-property relationship (QSPR) approach to model DES properties. Using choline chloride and six carboxylic acids as a case study we attempted to construct regression models relating molecular descriptors of carboxylic acids and the properties of corresponding solvents. Statistically meaningful correlations were established between the descriptors of the acids and density, viscosity and conductivity of DES. The impact of different descriptors on these properties was analyzed based on the regression coefficients. Taking into account rather limited dataset a rigorous validation of the regression models was performed using double loop cross-validation.

AB - Deep eutectic solvents (DES) are increasingly popular materials in various fields of chemistry. The set of properties of a particular DES determines the range of its applicability for a certain task. Tailoring these properties to meet the needs of various applications can be tedious, as it may require a large amount of experimental work. Here we propose the use of quantitative structure-property relationship (QSPR) approach to model DES properties. Using choline chloride and six carboxylic acids as a case study we attempted to construct regression models relating molecular descriptors of carboxylic acids and the properties of corresponding solvents. Statistically meaningful correlations were established between the descriptors of the acids and density, viscosity and conductivity of DES. The impact of different descriptors on these properties was analyzed based on the regression coefficients. Taking into account rather limited dataset a rigorous validation of the regression models was performed using double loop cross-validation.

KW - Deep eutectic solvents

KW - Mathematical modeling

KW - QSPR

UR - https://www.mendeley.com/catalogue/26b593fe-cb75-3531-81d8-2cead93f6621/

U2 - 10.1016/j.colsurfa.2024.133961

DO - 10.1016/j.colsurfa.2024.133961

M3 - Article

VL - 692

JO - Colloids and Surfaces A: Physicochemical and Engineering Aspects

JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects

SN - 0927-7757

M1 - 133961

ER -