Computational and Experimental Insights into Transformation of Environmental Pollutants
A special issue of Toxics (ISSN 2305-6304). This special issue belongs to the section "Novel Methods in Toxicology Research".
Deadline for manuscript submissions: 15 June 2026 | Viewed by 1701
Special Issue Editors
Interests: emerging contaminants; biotransformation; P450; computational toxicology; machine learning
Interests: soil contamination and remediation; passive sampling; chemical imaging; soil-plant interaction; contaminant and nutrient bioavailability; food safety; soil health
Special Issues, Collections and Topics in MDPI journals
Interests: isotope effects; computational chemistry; binding ligands to enzymes; kinetics; docking
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The environmental fate and impact of pollutants are fundamentally governed by their transformation processes. Understanding these pathways—whether abiotic, microbial or within larger organisms—is crucial for assessing environmental persistence and human health risks. While experimental studies provide direct evidence of reaction pathways and products, computational approaches offer powerful tools to elucidate reaction mechanisms and predict kinetics. This Special Issue, “Computational and Experimental Insights into Transformation of Environmental Pollutants,” highlights the synergy between these paradigms. We encourage submissions that not only integrate advanced experimental and computational methods but also showcase the development and application of novel tools—such as the use of kinetic isotope effects (KIE) to elucidate reaction mechanisms, machine-learning models for pathway prediction and QSAR for toxicity assessment—to gain mechanistic insights. A key focus is on health implications, welcoming research on the biotransformation of pollutants in humans and model organisms, linking metabolic activation or detoxification to toxicological outcomes. Topics include, but are not limited to, the degradation of emerging contaminants; the formation, identity and toxicity of transformation products and the development of integrated frameworks for advancing environmental and human health-risk assessment.
Prof. Dr. Li Ji
Dr. Dong-Xing Guan
Prof. Dr. Piotr Paneth
Guest Editors
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 250 words) can be sent to the Editorial Office for assessment.
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. Toxics is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). 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
- pollutant transformation
- reaction mechanism
- kinetic isotope effects (KIE)
- computational toxicology
- biotransformation
- human health-risk assessment
- transformation products
- machine learning
- environmental fate
- emerging contaminants
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
