Assessment of Optimal Analytical Techniques and Computational Approaches for Investigating Toxic Elements and Compounds in Pyrotechnic Materials (Green Crackers)

Abstract

This study presents a comprehensive analysis of green crackers using laser-induced breakdown spectroscopy (LIBS), photoacoustic spectroscopy (PAS), and UV–visible (UV–Vis) techniques to evaluate their elemental composition and environmental impact. The LIBS spectra identified elemental signatures of Al, Ba, Sr, Cr, and Cu, along with diatomic molecular bands (AlO, SrO, and CaO), corroborated by PAS and UV–Vis spectroscopy. Additionally, PAS spectra confirmed the presence of KNO₃, NH₄NO₃, and NH₄ClO₄. The quantification of heavy elements such as Al, Cr, and Cu was performed using atomic absorption spectroscopy (AAS). To classify different green cracker types, principal component analysis (PCA) was employed on the LIBS dataset. Furthermore, molecular docking simulations (MDS) and Density Functional Theory (DFT) were used to assess the chemical reactivity of toxic molecules and their potential interaction with lung cancer and asthma-related proteins. The toxicity predictions were further refined using absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. This study offers critical insights into the safety of green crackers, integrating experimental and computational approaches to evaluate their environmental and biological impact.