{"id":9187,"date":"2025-11-05T20:14:40","date_gmt":"2025-11-05T20:14:40","guid":{"rendered":"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/?p=9187"},"modified":"2025-11-07T19:34:29","modified_gmt":"2025-11-07T19:34:29","slug":"pjc-1825","status":"publish","type":"post","link":"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2025\/11\/05\/pjc-1825\/","title":{"rendered":"Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"9187\" class=\"elementor elementor-9187\" data-elementor-post-type=\"post\">\n\t\t\t\t<div class=\"elementor-element elementor-element-fd31735 e-flex e-con-boxed e-con e-parent\" data-id=\"fd31735\" data-element_type=\"container\">\n\t\t\t\t\t<div class=\"e-con-inner\">\n\t\t<div class=\"elementor-element elementor-element-e901131 e-con-full e-flex e-con e-child\" data-id=\"e901131\" data-element_type=\"container\">\n\t\t\t\t<div class=\"elementor-element elementor-element-12130d8 elementor-widget elementor-widget-text-editor\" data-id=\"12130d8\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<table border=\"0\" width=\"100%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\"><tbody><tr><td><div><strong>Research Article| Open Access<\/strong><\/div><div class=\"item doi\"><span class=\"value\">Volume 15 | Issue 4 | Page 114-120 | <a href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/wp-content\/uploads\/sites\/2\/2025\/11\/PJC.v15.i04.p18.pdf\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.15228\/2025.v15.i4.p18<\/a><\/span><\/div><\/td><\/tr><\/tbody><\/table><h4><strong><b>Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons<\/b><\/strong><\/h4><p><a href=\"https:\/\/orcid.org\/0009-0006-8306-4609\" target=\"_blank\" rel=\"noopener\"><strong>H. Mukhtar<\/strong><\/a><br \/>National College of Business Administration and Economics (NCBA&amp;E), Multan Campus, Pakistan<\/p><p><strong>T. P. Nawaz <\/strong><br \/>National College of Business Administration and Economics (NCBA&amp;E), Multan Campus, Pakistan<\/p><p><strong>M. Saleem<\/strong><br \/>National College of Business Administration and Economics (NCBA&amp;E), Multan Campus, Pakistan<\/p><div class=\"row\"><div class=\"main_entry\"><table border=\"0\" width=\"93%\" cellspacing=\"0\" cellpadding=\"0\" align=\"center\"><tbody><tr><td align=\"center\" valign=\"top\"><strong>Received<\/strong><br \/>10 Oct, 2025<\/td><td align=\"center\" valign=\"top\"><strong>Accepted<\/strong><br \/>02 Nov, 2025<\/td><td align=\"center\" valign=\"top\"><strong>Published<\/strong><br \/>05 Nov, 2025<\/td><\/tr><\/tbody><\/table><div class=\"item abstract\"><p>This article investigates how molecular topology governs stability in polycyclic aromatic hydrocarbons (PAHs) using a Z\u2081-based composite descriptor, C(G) = log\u2081\u2080W + log\u2081\u2080Z\u2081\u00a0+ log\u2081\u2080R + log\u2081\u2080MDP(G,2). Indices were computed on 2D, hydrogen-suppressed heavy-atom graphs for nine PAHs (naphthalene \u2192 coronene) and paired with a normalized stability score derived from quantum-chemical energies (total, per-atom, per-ring). A single-descriptor model, S = a + bCG, captured the baseline trend (R\u00b2 = 0.245). A parsimonious multi-descriptor model combining CG, E_atom, and fusion-topology dummies improved fit (R\u00b2 = 0.729). The best performance was delivered by an enhanced model, S = \u03b1 + \u03b2\u2081C(G) + \u03b2\u2082E_atom + \u03b2\u2083E ring + \u03b2\u2084( C(G)\u00d7 E_atom), achieving R\u00b2 = 0.962, adjusted R\u00b2 = 0.924, and Q\u00b2 = 0.855 from LOOCV (leave-one-out cross-validation) with n = 9. Descriptor-level &#8220;bifurcation&#8221; diagnostics on C_G reveal interpretable regime shifts\u2014anthracene \u2192 phenanthrene (angularization), phenanthrene \u2192 pyrene (compact pericondensation), and pyrene \u2192 tetracene (acene lengthening), highlighting sensitivity to fusion topology beyond ring count. Overall, the Z\u2081-based composite is compact and interpretable; when minimally augmented with energetic terms, it provides accurate small-sample prediction and clear structural insight, and it is readily extensible to larger PAH sets and heteroatom variants.<\/p><\/div><div class=\"item abstract\"><h3 class=\"label\">How to Cite this paper?<\/h3><div class=\"csl-entry\"><p><strong>APA- Style<\/strong><\/p><p>H. Mukhtar, T. P. Nawaz and M. Saleem (2025). Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons. <a href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/wp-content\/uploads\/sites\/2\/2025\/11\/PJC.v15.i04.p18.pdf\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>, 15(4), 114-120.<\/a> https:\/\/doi.org\/10.15228\/2025.v15.i4.p.114-120.<\/p><p><strong>ACS Style<\/strong><br \/>Mukhtar H., Nawaz T. P.,\u00a0 and Saleem M., Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons. <a href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/wp-content\/uploads\/sites\/2\/2025\/11\/PJC.v15.i04.p18.pdf\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>, 15(4), 114-120.<\/a> https:\/\/doi.org\/10.15228\/2025.v15.i4.p.114-120.<\/p><p><strong>AMA Style<\/strong><\/p><p>Mukhtar H; Nawaz T. P;\u00a0 and Saleem M; <em>Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons.<\/em> <a href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/wp-content\/uploads\/sites\/2\/2025\/11\/PJC.v15.i04.p18.pdf\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>, 15(4), 114-120.<\/a> https:\/\/doi.org\/10.15228\/2025.v15.i4.p.114-120.<\/p><p><strong>Chicago\/Turabian Style<\/strong><\/p><p>Mukhtar H, Nawaz T. P,\u00a0 and Saleem M, <em>Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons. (2025)<\/em> <a href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/wp-content\/uploads\/sites\/2\/2025\/11\/PJC.v15.i04.p18.pdf\" target=\"_blank\" rel=\"noopener\"><em>Pakistan Journal of Chemistry<\/em>, 15(4), 114-120.<\/a> https:\/\/doi.org\/10.15228\/2025.v15.i4.p.114-120.<\/p><p>https:\/\/doi.org\/10.15228\/2025.v15.i4.p106-113.<\/p><\/div><\/div><div class=\"item copyright\"><p><a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"license\"><img decoding=\"async\" src=\"https:\/\/i.creativecommons.org\/l\/by\/4.0\/88x31.png\" alt=\"Creative Commons License\" \/><\/a><\/p><p>This work is licensed under a\u00a0<a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"license\">Creative Commons Attribution 4.0 International License<\/a>.<\/p><\/div><\/div><\/div>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t<div class=\"elementor-element elementor-element-4c5194b e-con-full e-flex e-con e-child\" data-id=\"4c5194b\" data-element_type=\"container\">\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Research Article| Open AccessVolume 15 | Issue 4 | Page 114-120 | https:\/\/doi.org\/10.15228\/2025.v15.i4.p18 Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons H. MukhtarNational College of Business Administration and Economics (NCBA&amp;E), Multan Campus, Pakistan T. P. Nawaz National College of Business Administration and Economics (NCBA&amp;E), Multan Campus, Pakistan M. [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[1],"tags":[],"class_list":["post-9187","post","type-post","status-publish","format-standard","hentry","category-uncategorized"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v25.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons - Pakistan Journal of Chemistry<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/chempublishers.com\/Pakistan-journal-of-chemistry\/2025\/11\/05\/pjc-1825\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons - Pakistan Journal of Chemistry\" \/>\n<meta property=\"og:description\" content=\"Research Article| Open AccessVolume 15 | Issue 4 | Page 114-120 | https:\/\/doi.org\/10.15228\/2025.v15.i4.p18 Composite Topological Indices and Ridge Regression for Predicting Stability and Reactivity of Polycyclic Aromatic Hydrocarbons H. 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