Çoklu Doğrusal Regresyon Kullanılarak Monokarboksilik Asitlerin Bazı Termodinamik Özelliklerin Belirlenmesi

Abstract

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.

Keywords

• 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

Abstract

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.

Keywords

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

References

1. Wiener H. 1947. Structural determination of paraffin boiling points, Journal of the American Chemical Society, 69 (1): 17-20.
2. 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.
3. Chartrand G., Lesniak L. 2005. Graphs and Digraphs, the CRS Press.
4. Gutman I. 1990. A Property of the Simple Topological Index, MATCH Communications in Mathematical and in Computer Chemistry, 25, 1990, 131-140.
5. Gutman I., Trinajstic N. 1972. Graph theory and molecular orbitals. Total ϕ-electron energy of alternant hydrocarbons, Chemical Physics Letters, 17(4): 535-538.
6. Furtula B., Gutman I. 2015. A forgotten topological index, Journal of Mathematical Chemistry, 53 (4): 1184-1190.
7. Khaksari A., Ghorbani M. 2017. On the forgotten topological index, Iranian Journal of Mathematical Chemistry, 8(3): 327-338.
8. 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.

9. Vukicevic D., Gasperov M. 2010. Bond Additive Modeling 1. Adriatic Indices, Croatica Chemica Acta, 83 (3): 243-260.
10. Vukicevic D. 2010. Bond Additive Modeling 2. Mathematical Properties of Max-min Rodeg Index, Croatica Chemica Acta, 83(3): 261-273.
11. Çolakoglu Havare Ö. 2018. Max-min Rodeg index of bridge graphs and fullerenes, Malaysıan Journal Of Fundamental And Applıed Scıences, 14 (1): 48-51
12. Falahati-Nezhad F., Azari M. 2016. The inverse sum indeg index of some nanotubes, Studia UBB Chemia, 1, 63-70.
13. Çolakoglu Havare Ö. 2018. On The Inverse Sum Indeg Index of Some Graph Operations, Journal of Hyperstructures, accepted.
14. 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.
15. 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.
16. 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.
17. 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.
18. Hosseini H., Shafiei F. 2017. Entropy prediction of benzene derivatives using topological indices, Studia UBB Chemia, LXII, 2: 297-310.
19. Mohammadinasab E. 2017. Determination of critical properties of Alkanes derivatives using multiple linear regression, Iranian journal of mathematical chemistry, 8 (2): 199-220.
20. 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.
21. Baev A. K. 2012. Specific Intermolecular Interaction of Organic Compounds, Springer, Heidelberg.
22. 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)
23. Dearden J.C. 2017. Advances in QSAR Modeling , Springer international publishing, Switzerland.
24. Todeschini R. 2010. Useful and unuseful summaries of regression models. URL . (Accessed 23.06.2018).
25. 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.