scholarly journals Locating and Multiplicative Locating Indices of Graphs with QSPR Analysis

2021 ◽  
Vol 2021 ◽  
pp. 1-15
Author(s):  
Suha Wazzan ◽  
Anwar Saleh
Keyword(s):  
Melting Point ◽  
Linear Regression ◽  
Boiling Point ◽  
Chemical Compounds ◽  
Chemical Characteristics ◽  
Physico Chemical

In this paper, by introducing a new version of locating indices called multiplicative locating indices, we compute exact values of these indices on well-known families of graphs and graphs obtained by some operations. Also, we determine the importance of locating and multiplicative locating indices of hexane and its isomers. Furthermore, we show that locating indices actually have a reasonable correlation using linear regression with physico-chemical characteristics such as enthalpy, melting point, and boiling point. This approximation can be extended into several chemical compounds.

scholarly journals The Vertex Version of Weighted Wiener Number for Bicyclic Molecular Structures

2015 ◽  
Vol 2015 ◽  
pp. 1-10 ◽  
Author(s):  
Wei Gao ◽  
Weifan Wang
Keyword(s):  
Melting Point ◽  
Structural Analysis ◽  
Boiling Point ◽  
Molecular Graph ◽  
Chemical Compounds ◽  
Molecular Structures ◽  
Strongly Correlated ◽  
Compound A ◽  
Wiener Number ◽  
Theoretical Results

Graphs are used to model chemical compounds and drugs. In the graphs, each vertex represents an atom of molecule and edges between the corresponding vertices are used to represent covalent bounds between atoms. We call such a graph, which is derived from a chemical compound, a molecular graph. Evidence shows that the vertex-weighted Wiener number, which is defined over this molecular graph, is strongly correlated to both the melting point and boiling point of the compounds. In this paper, we report the extremal vertex-weighted Wiener number of bicyclic molecular graph in terms of molecular structural analysis and graph transformations. The promising prospects of the application for the chemical and pharmacy engineering are illustrated by theoretical results achieved in this paper.

scholarly journals The quality control of some dermo-cosmetic products

2014 ◽  
Vol 25 (2) ◽  
pp. 85-90
Author(s):  
Viorica Popescu ◽  
Alina Soceanu ◽  
Simona Dobrinas
Keyword(s):  
Escherichia Coli ◽  
Staphylococcus Aureus ◽  
Quality Control ◽  
Melting Point ◽  
Emulsion Stability ◽  
Quality Analysis ◽  
Chemical Characteristics ◽  
Cosmetic Products ◽  
Physico Chemical ◽  
Icp Ms

Abstract This paper refers to the quality analysis of three dermo-cosmetic products: two face creams and a biphasic solution used for skin cleaning: a treatment cream for acne complexion, an anti-irritating soothing cream and a matifying purifying lotion. The following characteristics have been investigated: aspect, smell, colour, solubility, type of emulsion, stability test at certain temperatures (4°C and 40°C), pH, melting point, water, volatile substances and total fats contents, acidity, ester index, saponification index, iodine index, peroxide index, microbic carriage, metal traces (determined by ICP-MS method). All analysed dermo-cosmetic products have appropriate physico-chemical characteristics. The analyses made for determining the microbial charge have proven that the three dermo-cosmetic products do not contain any aerobic pathogen germens or micromicetes, Staphylococcus aureus and Escherichia Coli. The ICP-MS analysis has proven that the dermocosmetic products do not contain traces of Hg and Pb.

scholarly journals STUDY OF FLAVONOIDS PRESENT IN POMELO (Citrus Maxima) BY DSC, UV-VIS, IR, 1H AND 13C NMR AND MS

2017 ◽  
Vol 1 (1) ◽  
pp. 31-37 ◽  
Author(s):  
Leticia Malgarim Cordenonsi ◽  
Rafaela Martins Sponchiado ◽  
Sarah Chagas Campanharo ◽  
Cassia Virgina Garcia ◽  
Renata Platcheck Raffin ◽  
...  
Keyword(s):  
Melting Point ◽  
13C Nmr ◽  
Chemical Characteristics ◽  
Plant Metabolites ◽  
1H And 13C Nmr ◽  
Future Studies ◽  
Physico Chemical ◽  
Citrus Maxima ◽  
Potential Benefits

Flavonoids are among the most important plant metabolites. Due to their potential benefits, there is a considerable interest in this natural product. In genus Citrus, some plants have not yet been much exploited in Brazil, as in the case of grapefruit (Citrus maxima), whose main flavonoids are naringin and their aglycone naringenin. The physico-chemical characteristics are important pre-requisites of reference chemical in future studies. In this context, the objective of this study was to determine the characterization of naringin and naringenin by melting point, DSC, UV-VIS, 1H and 13C NMR, IR and MS. Results revealed that, naringin and naringenin after characterization, can be used as a chemical of reference in future studies and contribute to seeking possible technological applications.

scholarly journals Molecular topological invariants of certain chemical networks

2021 ◽  
Vol 44 (1) ◽  
pp. 141-149
Author(s):  
Syed Ahtsham Ul Haq Bokhary ◽  
Muhammad Imran ◽  
Shehnaz Akhter ◽  
Sadia Manzoor
Keyword(s):  
Chemical Compounds ◽  
Topological Descriptors ◽  
Discrete Mathematics ◽  
Chemical Characteristics ◽  
Topological Invariants ◽  
Molecular Topology ◽  
Graph Invariants ◽  
Physico Chemical ◽  
Structure Relationship ◽  
Atom Bond

Abstract Topological descriptors are the graph invariants that are used to explore the molecular topology of the molecular/chemical graphs. In QSAR/QSPR research, physico-chemical characteristics and topological invariants including Randić, atom-bond connectivity, and geometric arithmetic invariants are utilized to corelate and estimate the structure relationship and bioactivity of certain chemical compounds. Graph theory and discrete mathematics have discovered an impressive utilization in the area of research. In this article, we investigate the valency-depended invariants for certain chemical networks like generalized Aztec diamonds and tetrahedral diamond lattice. Moreover, the exact values of invariants for these categories of chemical networks are derived.

Physico-Chemical Analysis of Groundwater and Effect of Climatic Change in Angul-Talcher Area

2018 ◽  
Vol 6 (12) ◽  
pp. 26
Author(s):  
Aliva Bera ◽  
D.P. Satapathy
Keyword(s):  
Water Resources ◽  
Linear Regression ◽  
Regression Model ◽  
Climatic Change ◽  
Linear Regression Model ◽  
Ann Model ◽  
Quality Of Water ◽  
Physico Chemical ◽  
Simulation Based

In this paper, the linear regression model using ANN and the linear regression model using MS Excel were developed to estimate the physico-chemical concentrations in groundwater using pH, EC, TDS, TH, HCO3 as input parameters and Ca, Mg and K as output parameters. A comparison was made which indicated that ANN model had the better ability to estimate the physic-chemical concentrations in groundwater. An analytical survey along with simulation based tests for finding the climatic change and its effect on agriculture and water bodies in Angul-Talcher area is done. The various seasonal parameters such as pH, BOD, COD, TDS,TSS along with heavy elements like Pb, Cd, Zn, Cu, Fe, Mn concentration in water resources has been analyzed. For past 30 years rainfall data has been analyzed and water quality index values has been studied to find normal and abnormal quality of water resources and matlab based simulation has been done for performance analysis. All results has been analyzed and it is found that the condition is stable. 

Study of Physico-chemical Characteristics and Pharmacological Effects of 1-Ethyl-Salicyldene-bis-Ethylene-Diamine and Its Complex with Mn(II)

2019 ◽  
Vol 70 (7) ◽  
pp. 2534-2537
Author(s):  
Gladiola Tantaru ◽  
Mihai Apostu ◽  
Antonia Poiata ◽  
Mihai Nichifor ◽  
Nela Bibire ◽  
...  
Keyword(s):  
Schiff Base ◽  
Chemical Structure ◽  
Antimicrobial Activities ◽  
Ethylene Diamine ◽  
Chemical Characteristics ◽  
Gram Negative Bacteria ◽  
Pharmacological Effects ◽  
Physico Chemical ◽  
Anti Inflammatory ◽  
Inflammatory Effect

The paper presents the synthesis of a new complex combination of a Bis-Schiff base with Mn(II) ions with great potential for antimicrobial and anti-inflammatory activity. A new complex of the Salen-type ligand, 1-ethyl-salicylidene-bis-ethylene diamine was synthetized using Mn(II) ions. The chemical structure was confirmed through 1H-NMR and IR spectroscopy. The antimicrobial activities of the Bis-Schiff base and its complex were tested in comparison with Ampicillin, Chloramphenicol, Tetracycline, Ofloxacin and Nystatin. Those compounds were found to be active against Gram-positive or Gram-negative bacteria, and had an anti-inflammatory effect comparable to that of Indomethacin.

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