Open Journal of Applied Sciences, 2021, 11, 966-984 https://www.scirp.org/journal/ojapps ISSN Online: 2165-3925 ISSN Print: 2165-3917 Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors Ahmad Nazib Alias * , Zubainun Mohamed Zabidi, Nurul Aimi Zakaria, Zaidatul Salwa Mahmud, Rosliza Ali Faculty of Applied Sciences, Universiti Teknologi MARA Cawangan Perak, Tapah Road, Malaysia Abstract A 3-Dimension-Quantitative Structure-Activity Relationship (3D-QSAR 1 ) ap- proach is applied for the prediction of accurate chemical products made from biological activity and toxicity. Quantum chemical technique allows the con- struction of the molecular descriptors. The molecular quantum descriptors are classified into five principal component factors. Various linear regression equations are obtained using the statistical technique. In this study, the re- searchers propose the three best regression equations based on quantum mo- lecular descriptors discussed earlier in this study. The observed EC50 vs cal- culated EC50 is plotted using the best fitting with the quantum descriptors. Keywords 3D-QSAR, Quantum Molecular Descriptor, Biological Activity, Toxicology 1. Introduction Industrial advancement has resulted in the use of large amounts of chemicals entering the human life cycle. According to the American Chemistry Council 2020, the business of chemistry is a large user of natural gas and petroleum products [1]. The petroleum products include the saturated hydrocarbons or alkanes. The saturated hydrocarbon falls into a large n-linear, branch, and cyclic alkanes. The physical phase alkane series consists of gases (methane, ethane, propane, and butanes), liquid phase from pentanes to hexadecane, and longer chain solids. 1 QSAR is a mathematical modelling that using the machine learning as a tool in the modelling de- velopment. How to cite this paper: Alias, A.N., Zabidi, Z.M., Zakaria, N.A., Mahmud, Z.S. and Ali, R. (2021) Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors. Open Journal of Applied Sciences, 11, 966-984. https://doi.org/10.4236/ojapps.2021.118070 Received: July 17, 2021 Accepted: August 28, 2021 Published: August 31, 2021 Copyright © 2021 by author(s) and Scientific Research Publishing Inc. This work is licensed under the Creative Commons Attribution International License (CC BY 4.0). http://creativecommons.org/licenses/by/4.0/ Open Access DOI: 10.4236/ojapps.2021.118070 Aug. 31, 2021 966 Open Journal of Applied Sciences