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Molecular Mechanisms of Environmental Toxicology
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Molecular Mechanisms of Environmental Toxicology

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Toxicology".

Deadline for manuscript submissions: closed (1 August 2024) | Viewed by 1473

Special Issue Editor

Dr. J. Thomas Sanderson

E-Mail Website
Guest Editor
INRS-Centre Armand-Frappier Santé Biotechnologie, Laval, QC H7V 1B7, Canada
Interests: toxicology; endocrine disruptors; aromatase (CYP19); steroidogenesis; pesticides; natural compounds; cytochrome P450; physiologically relevant cell bioassays
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are pleased to announce this Special Issue, “Molecular Mechanisms of Environmental Toxicology”. We welcome papers focused on the harmful effects of toxic pollutants and natural toxins on animal and human health. Include the investigation of chemopreventive properties of natural compounds and synthetic analogs against cancer, mechanisms of pro- or antiandrogenicity action and disruption of steroidogenesis by environmental contaminants, and the development of novel toxicologically relevant cell-based bioassays. All papers (including original research, critical reviews or challenging questions in the field) will be published as fully open access after peer review.

Dr. J. Thomas Sanderson
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • environmental toxicology
  • natural compounds
  • toxic pollutants
  • natural toxins
  • endocrine disruptors exposure

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Published Papers (1 paper)

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Research

17 pages, 3398 KiB  
Article
Formation of Pre-PCTA/DT Intermediates from 2-Chlorothiophenol on Silica Clusters: A Quantum Mechanical Study
by Fei Xu, Xiaotong Wang, Ying Li, Yongxia Hu, Ying Zhou and Mohammad Hassan Hadizadeh
Int. J. Mol. Sci. 2024, 25(6), 3485; https://doi.org/10.3390/ijms25063485 - 20 Mar 2024
Viewed by 1079
Abstract
Silica (SiO2), accounting for the main component of fly ash, plays a vital role in the heterogeneous formation of polychlorinated thianthrenes/dibenzothiophenes (PCTA/DTs) in high-temperature industrial processes. Silica clusters, as the basic units of silica, provide reasonable models to understand the general [...] Read more.
Silica (SiO2), accounting for the main component of fly ash, plays a vital role in the heterogeneous formation of polychlorinated thianthrenes/dibenzothiophenes (PCTA/DTs) in high-temperature industrial processes. Silica clusters, as the basic units of silica, provide reasonable models to understand the general trends of complex surface reactions. Chlorothiophenols (CTPs) are the most crucial precursors for PCTA/DT formation. By employing density functional theory, this study examined the formation of 2-chlorothiophenolate from 2-CTP adsorbed on the dehydrated silica cluster ((SiO2)3) and the hydroxylated silica cluster ((SiO2)3O2H4). Additionally, this study investigated the formation of pre-PCTA/DTs, the crucial intermediates involved in PCTA/DT formation, from the coupling of two adsorbed 2-chlorothiophenolates via the Langmuir–Hinshelwood (L–H) mechanism and the coupling of adsorbed 2-chlorothiophenolate with gas-phase 2-CTP via the Eley–Rideal (E–R) mechanism on silica clusters. Moreover, the rate constants for the main elementary steps were calculated over the temperature range of 600–1200 K. Our study demonstrates that the 2-CTP is more likely to adsorb on the termination of the dehydrated silica cluster, which exhibits more effective catalysis in the formation of 2-chlorothiophenolate compared with the hydroxylated silica cluster. Moreover, the E–R mechanism mainly contributes to the formation of pre-PCTAs, whereas the L–H mechanism is prone to the formation of pre-PCDTs on dehydrated and hydroxylated silica clusters. Silica can act as a relatively mild catalyst in facilitating the heterogeneous formation of pre-PCTA/DTs from 2-CTP. This research provides new insights into the surface-mediated generation of PCTA/DTs, further providing theoretical foundations to reduce dioxin emission and establish dioxin control strategies. Full article
(This article belongs to the Special Issue Molecular Mechanisms of Environmental Toxicology)
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