Application of Topological Index in Predicting Ionic Liquids Densities by the Quantitative Structure Property Relationship Method

Yan, Fangyou; Shang, Qiaoyan; Wang, Qiang; Ma, Peisheng

doi:10.1021/je5008668

Cited by 34 publications

(23 citation statements)

References 26 publications

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“…1 These compounds are a novel class of solvents that have drawn industrial attention due to their interesting properties such as thermal and electrochemical stability, negligible vapor pressure, non-inflammability, satisfactory solvation behavior, high density, high thermal conductivity, a wide temperature range for the liquid state, high selectivity and tuneable properties. 2,3 Due to these advantages, ILs have found diverse uses as electrolytic media, in synthesis, catalysis and separation, as solvents and in engineering and biological applications.…”

Section: Introductionmentioning

confidence: 99%

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

et al. 2016

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Despite possessing an interesting chemical nature and tuneable physicochemical properties, ionic liquids (ILs) must have their ecotoxicity tested in order to be commercialized. The water solubility of ILs allows their easy access to the aquatic compartment of the ecosystem creating a potential hazard to aquatic organisms. Hence, it is relevant to design ionic liquids with lower toxicity while keeping the desired properties of interest. Considering the possibility of an enormous number of combinations of different cations and anions, a rational guidance for the structural design of ionic liquids is essential in order to prioritize the synthesis as well as testing of selected molecules only. Predictive in silico models, such as quantitative structure-activity relationship (QSAR) models, can play a pivotal role in exploring the important chemical attributes contributing to the response activity. These models may then lead to the design of novel ionic liquids. The present study aims at developing predictive QSAR models for the ecotoxicity of ionic liquids using the bacteria Vibrio fischeri as an indicator response species. Instead of a single model, here we have used multiple models to capture more complete structural information of ionic liquids for toxicity towards Vibrio fischeri. The derived chemical attributes have been implemented in designing new analogues, some of which have been synthesized and had their ecotoxicity tested for the same model organism. The predictive QSAR models reported here can be used for ecotoxicity prediction of new IL chemicals and for data-gap filling. Moreover, the synthesized low-toxic ILs could be considered for evaluation as well as for application in suitable processes serving the purpose of industry and academia.

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Section: Introductionmentioning

confidence: 99%

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

et al. 2016

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“…Following these discoveries, many scientists began to introduce various TIs as invariant numbers for the prediction of the certain properties of molecular structures such as boiling point, freezing point, volume, density, vaporization, and weight. Two deeper approaches, namely, quantitative structures property relationships (QSPR) and quantitative structure activity relationships (QSAR) have also been used under the subject of cheminformatics (combination of chemistry, mathematics, statistics, and information sciences) and in conjunction with TIs, to find correlation values between the physical structures and chemical properties of molecules, see [3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Computing Exact Values for Gutman Indices of Sum Graphs under Cartesian Product

Alanazi

Farid

Javaid

et al. 2021

Mathematical Problems in Engineering

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Gutman index of a connected graph is a degree-distance-based topological index. In extremal theory of graphs, there is great interest in computing such indices because of their importance in correlating the properties of several chemical compounds. In this paper, we compute the exact formulae of the Gutman indices for the four sum graphs (S-sum, R-sum, Q-sum, and T-sum) in the terms of various indices of their factor graphs, where sum graphs are obtained under the subdivision operations and Cartesian products of graphs. We also provide specific examples of our results and draw a comparison with previously known bounds for the four sum graphs.

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“…In addition, the quantitative structures activity relationships (QSAR) and quantitative structures property relationships (QSPR) are useful in the study of molecules with the help of these TI's. For more details, we refer to Consonni (2009, 2010) and Yan et al (2015). It is also investigated that these relationships play an important role in the subject of cheminformatics (Todeschini and Consonni, 2009).…”

Section: Introductionmentioning

confidence: 99%

Modified Zagreb connection indices of the T-sum graphs

Ali

Javaid

Kashif

2020

Main Group Metal Chemistry

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The quantitative structures activity relationships (QSAR) and quantitative structures property relationships (QSPR) between the chemical compounds are studied with the help of topological indices (TI’s) which are the fixed real numbers directly linked with the molecular graphs. Gutman and Trinajstic (1972) defined the first degree based TI to measure the total π-electrone energy of a molecular graph. Recently, Ali and Trinajstic (2018) restudied the connection based TI’s such as first Zagreb connection index, second Zagreb connection index and modified first Zagreb connection index to find entropy and accentric factor of the octane isomers. In this paper, we study the modified second Zagreb connection index and modified third Zagreb connection index on the T-sum (molecular) graphs obtained by the operations of subdivision and product on two graphs. At the end, as the applications of the obtained results for the modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes are also included. Mainly, a comparision among the Zagreb indices, Zagreb connection indices and modified Zagreb connection indices of the T-sum graphs of the particular classes of alkanes is performed with the help of numerical tables, 3D plots and line graphs using the statistical tools.

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Application of Topological Index in Predicting Ionic Liquids Densities by the Quantitative Structure Property Relationship Method

Cited by 34 publications

References 26 publications

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

Development of predictive QSAR models for Vibrio fischeri toxicity of ionic liquids and their true external and experimental validation tests

Computing Exact Values for Gutman Indices of Sum Graphs under Cartesian Product

Modified Zagreb connection indices of the T-sum graphs

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