Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions

This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The experimental log <i<p</i< values were...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Leila Saranjam [verfasserIn] Miroslava Nedyalkova [verfasserIn] Elisabet Fuguet [verfasserIn] Vasil Simeonov [verfasserIn] Francesc Mas [verfasserIn] Sergio Madurga [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	partition coefficient micelle hexadecyltrimethylammonium bromide (HTAB) sodium cholate (SC) lithium perfluorooctanesulfonate (LPFOS) SVM

Übergeordnetes Werk:	In: Molecules - MDPI AG, 2003, 28(2023), 15, p 5729
Übergeordnetes Werk:	volume:28 ; year:2023 ; number:15, p 5729

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/molecules28155729

Katalog-ID:	DOAJ093690428

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allfields	10.3390/molecules28155729 doi (DE-627)DOAJ093690428 (DE-599)DOAJ86eee4e5a0234001a3bffa9839cf2595 DE-627 ger DE-627 rakwb eng QD241-441 Leila Saranjam verfasserin aut Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The experimental log <i<p</i< values were obtained through micellar electrokinetic chromatography (MEKC) experiments, conducted under controlled pH conditions. Then, Quantum Mechanics (QM) and machine learning approaches are proposed for the prediction of the partition coefficients in these three micellar systems. In the applied QM approach, the experimentally obtained partition coefficients were correlated with the calculated values for the case of the 15 solvent mixtures. Using Density Function Theory (DFT) with the B3LYP functional, we calculated the solvation free energies of 63 molecules in these 16 solvents. The combined data from the experimental partition coefficients in the three micellar formulations showed that the 1-propanol/water combination demonstrated the best agreement with the experimental partition coefficients for the SC and HTAB micelles. Moreover, we employed the SVM approach and k-means clustering based on the generation of the chemical descriptor space. The analysis revealed distinct partitioning patterns associated with specific characteristic features within each identified class. These results indicate the utility of the combined techniques when we want an efficient and quicker model for predicting partition coefficients in diverse micelles. partition coefficient micelle hexadecyltrimethylammonium bromide (HTAB) sodium cholate (SC) lithium perfluorooctanesulfonate (LPFOS) SVM Organic chemistry Miroslava Nedyalkova verfasserin aut Elisabet Fuguet verfasserin aut Vasil Simeonov verfasserin aut Francesc Mas verfasserin aut Sergio Madurga verfasserin aut In Molecules MDPI AG, 2003 28(2023), 15, p 5729 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:28 year:2023 number:15, p 5729 https://doi.org/10.3390/molecules28155729 kostenfrei https://doaj.org/article/86eee4e5a0234001a3bffa9839cf2595 kostenfrei https://www.mdpi.com/1420-3049/28/15/5729 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 28 2023 15, p 5729
spelling	10.3390/molecules28155729 doi (DE-627)DOAJ093690428 (DE-599)DOAJ86eee4e5a0234001a3bffa9839cf2595 DE-627 ger DE-627 rakwb eng QD241-441 Leila Saranjam verfasserin aut Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The experimental log <i<p</i< values were obtained through micellar electrokinetic chromatography (MEKC) experiments, conducted under controlled pH conditions. Then, Quantum Mechanics (QM) and machine learning approaches are proposed for the prediction of the partition coefficients in these three micellar systems. In the applied QM approach, the experimentally obtained partition coefficients were correlated with the calculated values for the case of the 15 solvent mixtures. Using Density Function Theory (DFT) with the B3LYP functional, we calculated the solvation free energies of 63 molecules in these 16 solvents. The combined data from the experimental partition coefficients in the three micellar formulations showed that the 1-propanol/water combination demonstrated the best agreement with the experimental partition coefficients for the SC and HTAB micelles. Moreover, we employed the SVM approach and k-means clustering based on the generation of the chemical descriptor space. The analysis revealed distinct partitioning patterns associated with specific characteristic features within each identified class. These results indicate the utility of the combined techniques when we want an efficient and quicker model for predicting partition coefficients in diverse micelles. partition coefficient micelle hexadecyltrimethylammonium bromide (HTAB) sodium cholate (SC) lithium perfluorooctanesulfonate (LPFOS) SVM Organic chemistry Miroslava Nedyalkova verfasserin aut Elisabet Fuguet verfasserin aut Vasil Simeonov verfasserin aut Francesc Mas verfasserin aut Sergio Madurga verfasserin aut In Molecules MDPI AG, 2003 28(2023), 15, p 5729 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:28 year:2023 number:15, p 5729 https://doi.org/10.3390/molecules28155729 kostenfrei https://doaj.org/article/86eee4e5a0234001a3bffa9839cf2595 kostenfrei https://www.mdpi.com/1420-3049/28/15/5729 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 28 2023 15, p 5729
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allfieldsSound	10.3390/molecules28155729 doi (DE-627)DOAJ093690428 (DE-599)DOAJ86eee4e5a0234001a3bffa9839cf2595 DE-627 ger DE-627 rakwb eng QD241-441 Leila Saranjam verfasserin aut Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The experimental log <i<p</i< values were obtained through micellar electrokinetic chromatography (MEKC) experiments, conducted under controlled pH conditions. Then, Quantum Mechanics (QM) and machine learning approaches are proposed for the prediction of the partition coefficients in these three micellar systems. In the applied QM approach, the experimentally obtained partition coefficients were correlated with the calculated values for the case of the 15 solvent mixtures. Using Density Function Theory (DFT) with the B3LYP functional, we calculated the solvation free energies of 63 molecules in these 16 solvents. The combined data from the experimental partition coefficients in the three micellar formulations showed that the 1-propanol/water combination demonstrated the best agreement with the experimental partition coefficients for the SC and HTAB micelles. Moreover, we employed the SVM approach and k-means clustering based on the generation of the chemical descriptor space. The analysis revealed distinct partitioning patterns associated with specific characteristic features within each identified class. These results indicate the utility of the combined techniques when we want an efficient and quicker model for predicting partition coefficients in diverse micelles. partition coefficient micelle hexadecyltrimethylammonium bromide (HTAB) sodium cholate (SC) lithium perfluorooctanesulfonate (LPFOS) SVM Organic chemistry Miroslava Nedyalkova verfasserin aut Elisabet Fuguet verfasserin aut Vasil Simeonov verfasserin aut Francesc Mas verfasserin aut Sergio Madurga verfasserin aut In Molecules MDPI AG, 2003 28(2023), 15, p 5729 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:28 year:2023 number:15, p 5729 https://doi.org/10.3390/molecules28155729 kostenfrei https://doaj.org/article/86eee4e5a0234001a3bffa9839cf2595 kostenfrei https://www.mdpi.com/1420-3049/28/15/5729 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 28 2023 15, p 5729
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callnumber-first	Q - Science
author	Leila Saranjam
spellingShingle	Leila Saranjam misc QD241-441 misc partition coefficient misc micelle misc hexadecyltrimethylammonium bromide (HTAB) misc sodium cholate (SC) misc lithium perfluorooctanesulfonate (LPFOS) misc SVM misc Organic chemistry Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions
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topic_title	QD241-441 Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions partition coefficient micelle hexadecyltrimethylammonium bromide (HTAB) sodium cholate (SC) lithium perfluorooctanesulfonate (LPFOS) SVM
topic	misc QD241-441 misc partition coefficient misc micelle misc hexadecyltrimethylammonium bromide (HTAB) misc sodium cholate (SC) misc lithium perfluorooctanesulfonate (LPFOS) misc SVM misc Organic chemistry
topic_unstemmed	misc QD241-441 misc partition coefficient misc micelle misc hexadecyltrimethylammonium bromide (HTAB) misc sodium cholate (SC) misc lithium perfluorooctanesulfonate (LPFOS) misc SVM misc Organic chemistry
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title	Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions
ctrlnum	(DE-627)DOAJ093690428 (DE-599)DOAJ86eee4e5a0234001a3bffa9839cf2595
title_full	Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions
author_sort	Leila Saranjam
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author_browse	Leila Saranjam Miroslava Nedyalkova Elisabet Fuguet Vasil Simeonov Francesc Mas Sergio Madurga
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title_sort	collection of partition coefficients in hexadecyltrimethylammonium bromide, sodium cholate, and lithium perfluorooctanesulfonate micellar solutions: experimental determination and computational predictions
callnumber	QD241-441
title_auth	Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions
abstract	This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The experimental log <i<p</i< values were obtained through micellar electrokinetic chromatography (MEKC) experiments, conducted under controlled pH conditions. Then, Quantum Mechanics (QM) and machine learning approaches are proposed for the prediction of the partition coefficients in these three micellar systems. In the applied QM approach, the experimentally obtained partition coefficients were correlated with the calculated values for the case of the 15 solvent mixtures. Using Density Function Theory (DFT) with the B3LYP functional, we calculated the solvation free energies of 63 molecules in these 16 solvents. The combined data from the experimental partition coefficients in the three micellar formulations showed that the 1-propanol/water combination demonstrated the best agreement with the experimental partition coefficients for the SC and HTAB micelles. Moreover, we employed the SVM approach and k-means clustering based on the generation of the chemical descriptor space. The analysis revealed distinct partitioning patterns associated with specific characteristic features within each identified class. These results indicate the utility of the combined techniques when we want an efficient and quicker model for predicting partition coefficients in diverse micelles.
abstractGer	This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The experimental log <i<p</i< values were obtained through micellar electrokinetic chromatography (MEKC) experiments, conducted under controlled pH conditions. Then, Quantum Mechanics (QM) and machine learning approaches are proposed for the prediction of the partition coefficients in these three micellar systems. In the applied QM approach, the experimentally obtained partition coefficients were correlated with the calculated values for the case of the 15 solvent mixtures. Using Density Function Theory (DFT) with the B3LYP functional, we calculated the solvation free energies of 63 molecules in these 16 solvents. The combined data from the experimental partition coefficients in the three micellar formulations showed that the 1-propanol/water combination demonstrated the best agreement with the experimental partition coefficients for the SC and HTAB micelles. Moreover, we employed the SVM approach and k-means clustering based on the generation of the chemical descriptor space. The analysis revealed distinct partitioning patterns associated with specific characteristic features within each identified class. These results indicate the utility of the combined techniques when we want an efficient and quicker model for predicting partition coefficients in diverse micelles.
abstract_unstemmed	This study focuses on determining the partition coefficients (logP) of a diverse set of 63 molecules in three distinct micellar systems: hexadecyltrimethylammonium bromide (HTAB), sodium cholate (SC), and lithium perfluorooctanesulfonate (LPFOS). The experimental log <i<p</i< values were obtained through micellar electrokinetic chromatography (MEKC) experiments, conducted under controlled pH conditions. Then, Quantum Mechanics (QM) and machine learning approaches are proposed for the prediction of the partition coefficients in these three micellar systems. In the applied QM approach, the experimentally obtained partition coefficients were correlated with the calculated values for the case of the 15 solvent mixtures. Using Density Function Theory (DFT) with the B3LYP functional, we calculated the solvation free energies of 63 molecules in these 16 solvents. The combined data from the experimental partition coefficients in the three micellar formulations showed that the 1-propanol/water combination demonstrated the best agreement with the experimental partition coefficients for the SC and HTAB micelles. Moreover, we employed the SVM approach and k-means clustering based on the generation of the chemical descriptor space. The analysis revealed distinct partitioning patterns associated with specific characteristic features within each identified class. These results indicate the utility of the combined techniques when we want an efficient and quicker model for predicting partition coefficients in diverse micelles.
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title_short	Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions
url	https://doi.org/10.3390/molecules28155729 https://doaj.org/article/86eee4e5a0234001a3bffa9839cf2595 https://www.mdpi.com/1420-3049/28/15/5729 https://doaj.org/toc/1420-3049
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up_date	2024-07-03T18:49:47.217Z
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Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions

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