A Review on Progress in QSPR Studies for Surfactants [PDF]
International Journal of Molecular Sciences, 2010 This paper presents a review on recent progress in quantitative structure-property relationship (QSPR) studies of surfactants and applications of various molecular descriptors. QSPR studies on critical micelle concentration (cmc) and surface tension (γ) of surfactants are introduced.
Jiwei Hu, Zhengwu Wang, Hu Jiwei
exaly +3 more sources
Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR [PDF]
Mathematics, 2020 Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds.
Paulo C. S. Costa +3 more
doaj +2 more sources
QSPR SIMULATION OF HEAT CAPACITY OF ALDEHYDES [PDF]
Siberian Journal of Life Sciences and Agriculture, 2020 The article explores QSPR models for predicting the heat capacity of chemicals in the aldehyde family. The study of the heat capacity parameter is carried out using the developed models using the following factors: topological indices; structural ...
Alexander Leonidovich Osipov +2 more
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QSPR/QSAR: State-of-Art, Weirdness, the Future [PDF]
Molecules, 2020 Ability of quantitative structure−property/activity relationships (QSPRs/QSARs) to serve for epistemological processes in natural sciences is discussed. Some weirdness of QSPR/QSAR state-of-art is listed.
Andrey A. Toropov, Alla P. Toropova
doaj +4 more sources
Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors [PDF]
ToxicsPer- and polyfluoroalkyl substances (PFAS) are environmentally persistent organofluorines linked to cancer, organ dysfunction, and other health problems.
Sahith Mada +6 more
doaj +2 more sources
QSPR analysis of the drugs used to treat renal failure and its complications using degree and modified reverse degree indices [PDF]
Scientific ReportsQSPR plays a crucial role in drug design by predicting the biological activity and the physico-chemical properties of compounds based on their molecular structures.
J. J. Jeni Godlin, S. Radha
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Modeling and predicting of the flash point of chemical compounds [PDF]
مجله مدل سازی در مهندسی, 2021 Flash point is one of the most important flammability characteristics of chemical compounds. In the present study, we developed a neural network model for accurate prediction of the flash point of chemical compounds, using the number of hydrogen and ...
hamidreza mirshahvalad +3 more
doaj +1 more source
QSPR Studies of Carbonyl, Hydroxyl, Polyene Indices, and Viscosity Average Molecular Weight of Polymers under Photostabilization Using ANN and MLR Approaches [PDF]
Kemija u Industriji, 2020 One of the main disadvantages of the use of synthetic or semi-synthetic polymeric materials is their degradation and aging. The purpose of this study was to use artificial neural networks (ANN) and multiple linear regressions (MLR) to predict the ...
Hadjira Maouz +5 more
doaj +1 more source
On the application of line graphs in quantitative structure-property studies [PDF]
Journal of the Serbian Chemical Society, 2000 Let G be a molecular graph possessing m0(G) edges. Let m1(G) be the number of edges of the line graph L(G) of G, known as the Bertz index. Let m2(G) be the number of edges of the line graph of L(G), etc.
Gutman Ivan, Tomović Željko
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A Neural Networks Model for Accurate Prediction of the Flash Point of Chemical Compounds [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2020 Flashpoint is one of the most important flammability characteristics of chemical compounds. In the present study, we developed a neural network model for accurate prediction of the flashpoint of chemical compounds, using the number of hydrogen and carbon
Hamid Reza Mirshahvalad +3 more
doaj +1 more source