Çoklu Doğrusal Regresyon Kullanılarak Monokarboksilik Asitlerin Bazı Termodinamik Özelliklerin Belirlenmesi

Yıl 2019, , 466 - 471, 28.06.2019

Özge Çolakoğlu Havare

https://doi.org/10.17798/bitlisfen.500500

Cited By: 10

Öz

Topolojik indeksler, moleküler G grafı aracılığıyla
elde edilmiş moleküler yapının nümeriksel tanımlayıcısıdır. Topolojik
indeksler, yapı-özellik ilişkisi (QSPR), yapı-aktivite ilişkisi (QSAR) ve
kimya, nanoteknoloji ve farmakolojideki yapısal tasarım gibi moleküllerin
özelliklerini incelemek için kullanılır. Başlıca görevi QSAR / QSPR
modellerinde sayısal bir moleküler tanımlayıcı olarak çalışmaktır. Üstelik
kaynama noktası, buharlaşma ve kararlılık entalpisi gibi fizikokimyasal
özellikler, QSAR / QSPR modelleri ile öngörülebilir. Bu çalışmada, tek karbonlu
asitlerin termodinamik özelliklerini tahmin etmek için Forgotten topolojik
indeks, Forgotten coindex, max-min Rodeg indeksi ve ters toplam indeg indeksi
kullanılarak QSPR (Nicel Yapı - Özellik İlişkisi) modeli tasarlanmıştır.
Termodinamik özellikler ile topolojik indeksler arasındaki ilişki analizi çoklu
doğrusal regresyon yöntemi kullanılarak yapıldı.

Anahtar Kelimeler

Topolojik indeks, Forgotten topolojik indeks, Maks-min Rodeg topolojik indeks, Ters Toplam indeg indeks, Tek karbonlu asitler, QSPR

Determination of Some Thermodynamic Properties of Monocarboxylic Acids using Multiple Linear Regression

Öz

Topological
indices are the numerical descriptor of a molecular structure obtained via
molecular graph G. Topological indices are used for studying the properties of
molecules such as structure-property relationship (QSPR), structure-activity
relationship (QSAR) and structural design in chemistry, nanotechnology, and
pharmacology. Its main role is to work as a numerical molecular descriptor in
QSAR/QSPR models. Moreover, physicochemical properties such as boiling point,
enthalpy of vaporization, and stability could be envisaged by QSAR/QSPR models.
In this study, the QSPR (Quantitative Structure Property Relationship) model is
designed using the Forgotten topological index, the Forgotten coindex, the max-min
Rodeg index, and the inverse sum indeg index to predict the thermodynamic properties
of monocarboxylic acids. The relationship analysis between the thermodynamic
properties and the topological indices was done by using the multiple linear
regression method.

Anahtar Kelimeler

Topological index, Forgotten topological index, Max-min Rodeg index, Inverse sum indeg index, Monocarboxylic Acids, QSPR

Kaynakça

• Wiener H. 1947. Structural determination of paraffin boiling points, Journal of the American Chemical Society, 69 (1): 17-20.
• Gao W., Siddiqui M. K., Imran M., Jamil M. K., Farahani M. R. 2016. Forgotten topological index of chemical structure in drugs, Saudi Pharmaceutical Journal, 24 (3): 258-264.
• Chartrand G., Lesniak L. 2005. Graphs and Digraphs, the CRS Press.
• Gutman I. 1990. A Property of the Simple Topological Index, MATCH Communications in Mathematical and in Computer Chemistry, 25, 1990, 131-140.
• Gutman I., Trinajstic N. 1972. Graph theory and molecular orbitals. Total ϕ-electron energy of alternant hydrocarbons, Chemical Physics Letters, 17(4): 535-538.
• Furtula B., Gutman I. 2015. A forgotten topological index, Journal of Mathematical Chemistry, 53 (4): 1184-1190.
• Khaksari A., Ghorbani M. 2017. On the forgotten topological index, Iranian Journal of Mathematical Chemistry, 8(3): 327-338.
• De N., Nayeem S.M.A. 2016. Computing the F-index of nanostar dendrimers, Pacific Science Review A: Natural Science and Engineering, 18 (1): 14-21.
• Vukicevic D., Gasperov M. 2010. Bond Additive Modeling 1. Adriatic Indices, Croatica Chemica Acta, 83 (3): 243-260.
• Vukicevic D. 2010. Bond Additive Modeling 2. Mathematical Properties of Max-min Rodeg Index, Croatica Chemica Acta, 83(3): 261-273.
• Çolakoglu Havare Ö. 2018. Max-min Rodeg index of bridge graphs and fullerenes, Malaysıan Journal Of Fundamental And Applıed Scıences, 14 (1): 48-51
• Falahati-Nezhad F., Azari M. 2016. The inverse sum indeg index of some nanotubes, Studia UBB Chemia, 1, 63-70.
• Çolakoglu Havare Ö. 2018. On The Inverse Sum Indeg Index of Some Graph Operations, Journal of Hyperstructures, accepted.
• Hosamani S., Perigidad D., Jamagoud S., Maled Y., Gavade S. 2017. QSPR analysis of certain degree based topological indices, Journal of Statistics Applications and Probability, 6 (2): 361-371.
• Sivaraman N., Srinivasan T. G., Vasudeva Rao P. R. 2001. QSPR modeling for solubility of fullerene (C60) in organic solvents, Journal of Chemical Information and Computer Sciences, 41 (4): 1067-1074.
• Shafiei F. 2015. Relationship between Topological indices and Thermodynamic properties and of the Monocarboxylic acids Applications in QSPR, Iranian Journal of Mathematical Chemistry, 6(1): 15-28.
• Hosseini H., Shafiei F.2016. Quantitative structure property relationship models for the prediction of gas heat capacity of benzene derivatives using topological indices, MATCH communications in mathematical and in computer chemistry, 75: 583-592.
• Hosseini H., Shafiei F. 2017. Entropy prediction of benzene derivatives using topological indices, Studia UBB Chemia, LXII, 2: 297-310.
• Mohammadinasab E. 2017. Determination of critical properties of Alkanes derivatives using multiple linear regression, Iranian journal of mathematical chemistry, 8 (2): 199-220.
• Khadikar P. V., Karmarkar S. 2001. A novel PI index and its applications to QSPR/QSAR studies, Journal of Chemical Information and Computer Sciences, 41 (4): 934-949.
• Baev A. K. 2012. Specific Intermolecular Interaction of Organic Compounds, Springer, Heidelberg.
• National Institute of Standards and Technology U.S. Department of Commerce, NIST Chemisty webBook. Search for Species Data by Chemical Name. http://webbook.nist.gov/chemistry/name-ser/ (Erişim Tarihi: 23.06.2018)
• Dearden J.C. 2017. Advances in QSAR Modeling , Springer international publishing, Switzerland.
• Todeschini R. 2010. Useful and unuseful summaries of regression models. URL <http://www.moleculardescriptors.eu/tutorials/T5_moleculardescriptors_models.pdf>. (Accessed 23.06.2018).
• Cornwell E. 2006. New Idea for the Topological Index Evaluation and Treatise Multiple Regression With Three Independent Variables: Saturated Hydrocarbons Used Like A Model, Journal of the Chilean Chemical Society, 51 (1), 765-768.