Computational Toxicology for Environmental Criteria/Benchmarks of Emerging Contaminants

Dear Colleagues,

Hundreds of millions of chemicals have entered the environment as a result of industrialization; however, the understanding of their ecological and health hazards is still very limited. In particular, emerging contaminants such as micro/nanoplastics, endocrine-disrupting chemicals (EDCs), and persistent organic pollutants (POPs) are in urgent need of environmental management. The rapid development of computational toxicology is bridging the data gap and providing effective solutions for the comprehensive assessment of hazards. Compared with traditional toxicology experiments, computational toxicology has several advantages, including cost-effectiveness, biologically friendliness, and low hardware platform requirements. Therefore, computational toxicology is expected to become a new driving force for the innovative development of toxicology-based environmental criteria and risk assessments.

This Special Issue invites contributions from diverse computational toxicological modeling studies pertaining to environmental criteria/benchmarks and risk assessments. We strongly encourage submissions on all relevant topics including the virtual screening of preferential controlled pollutants, quantitative structure–activity relationships (QSARs), simulations of toxicological mechanisms, the modeling of internal and external exposure, interspecies differences, and  environmental impacts on the bioavailability of emerging pollutants, as well as their environmental geochemical behaviors. The scope of research also includes new approaches for environmental criterion development, uncertainty analysis in risk assessments, and life cycle risk assessments. Further, contributions originating from meta-analyses based on the present datasets are also embraced for inclusion in this Special Issue.

Dr. Yunsong Mu
Dr. Jing Liu
Dr. Huiming Cao
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 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. 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.

• emerging contaminants
• computational toxicology
• predictive model
• QSAR
• machine learning
• molecular simulation
• criteria/benchmark
• risk assessment
• uncertainty analysis