Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review

Abstract

Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive industrial applications. The recalcitrance of NACs causes their arduous degradation, subsequently bringing about potential threats to human health and environmental safety. The problem of how to effectively predict the toxicity of NACs has drawn public concern over time. Quantitative structure–activity relationship (QSAR) is introduced as a cost-effective tool to quantitatively predict the toxicity of toxicants. Both OECD (Organization for Economic Co-operation and Development) and REACH (Registration, Evaluation and Authorization of Chemicals) legislation have promoted the use of QSAR as it can significantly reduce living animal testing. Although numerous QSAR studies have been conducted to evaluate the toxicity of NACs, systematic reviews related to the QSAR modeling of NACs toxicity are less reported. The purpose of this review is to provide a thorough summary of recent QSAR studies on the toxic effects of NACs according to the corresponding classes of toxic response endpoints.

Zerovalent Iron/Cu Combined Degradation of Halogenated Disinfection Byproducts and Quantitative Structure–Activity Relationship Modeling

“…), and topological (wiener index [Windx], shape attribute [ShpA], etc.) properties were chosen as candidate descriptors, as they are frequently adopted in QSAR modeling with respect to different types of chemical reactions. ,− In particular, MW, E LUMO , E LUMO , heat of formation ( H f ), and total energy ( E T ) have been reported to be involved in developed QSAR models for dehalogenation of halogenated organic compounds by using ZVI, nanoscale ZVI, ultraviolet (UV), cement slurries with Fe­(II), or fungal laccases. − Calculated values of candidate descriptors are listed in Table S2. To minimize chance correlation risk in the model, the appropriate ratio of cases to variables must be as high as possible (minimum 5:1) .…”

Identification of Flavonoids of Kalanchoe Pinnata as Candidate Drugs for COVID-19 Gamma-Variant Treatment

“…The Quantitative Structure-Activity Relationship (QSAR) plays an important role in detecting the correlation between the chemical structure with biological activity or chemical reactivity quantitatively. It takes into account a lot of factors like number of atoms, number and type of chemical bonds, molecular connectivity, ionization constant, molecular mass, lipophilic parameters and many others depending on the software used [28]. QSAR analysis of the flavonoids were done with Toxtree software (https://apps.ideaconsult.net/data/ui/toxtree ), which is a web based QSAR tool that focuses on the molecular analysis with additional toxicity analysis towards the organs, different specific endpoints, pathways and targets [29].…”

Fe3O4 Nanoparticles Synthesized from Waste Iron Dust for Sunlight-Boosted Photodegradation of Nitrophenols and Their Mixtures

“…Various industries release waste effluents containing nitroaromatics, , such as nitrophenols (N-PhOHs), which are used in various industrial sectors such as dyes, resins, plastics, pharmaceutics, pulp and paper, insecticides, herbicides, explosives, disinfectants, etc . However, if effluents get mixed with usable water, it can cause severe health issues − and have potential to deteriorate soil fertility. , Many catalysts have already been used for the photocatalytic degradation of these N-PhOHs, such as a Cu 2 O/TiO 2 p–n heterojunction network catalyst and molecularly imprinted polymer (MIP)-coated TiO 2 used for the photodegradation of para -nitrophenol (PNP), strontium-doped titania nanoplates, sugar-glass secondary organic aerosol, CuO-coated ZnO used for the photodegradation of dinitrophenol (DNP), ZnO/Pt-based Janus micromotors, and carbon quantum dot (CQD)-deposited Fe 3 O 4 @m-TiO 2 Koosh balls used for the photodegradation of trinitrophenol (TNP).…”