Computational Toxicology is an international journal publishing computational approaches that assist in the toxicological evaluation of new and existing chemical substances assisting in their safety assessment.

Scope:

    All effects relating to human health and environmental toxicity and fate
    Prediction of toxicity, metabolism, fate and physico-chemical properties
    The development of models from read-across, (Q)SARs, PBPK, QIVIVE, Multi-Scale Models
    Big Data in toxicology: integration, management, analysis
    Implementation of models through AOPs, IATA, TTC
    Regulatory acceptance of models: evaluation, verification and validation
    From metals, to small organic molecules to nanoparticles
    Pharmaceuticals, pesticides, foods, cosmetics, fine chemicals
    Bringing together the views of industry, regulators, academia, NGOs

Special Issue on Advancing FAIR and Integrative Physiologically Based Kinetic (PBK) Modelling for Next-Generation Risk Assessment
Submission Date: 2026-05-31

This special issue aims to consolidate cutting-edge research and critical reviews on advancements in physiologically based kinetic (PBK) modelling, with a focus on applying FAIR principles (Findable, Accessible, Interoperable, Reusable), enhancing regulatory integration, and exploring novel applications in chemical risk assessment. The collection seeks to address key gaps in model standardization, interdisciplinary collaboration, and the use of PBK models for evaluating emerging contaminants such as PFAS.

Guest editors:

Vikas Kumar, Federal Institute for Risk Assessment, Berlin, Germany
Prachi Pradeep, Federal Institute for Risk Assessment, Berlin, Germany
Aude Ratier, French National Institute for Industrial Environment and Risks, Verneuil en Halatte, France

Special issue information:

Proposed Structure and Key Themes

The issue will spotlight innovations across five interconnected domains:

     FAIR Data and Model Standardization – Including ontologies, code harmonization, and open-source modelling platforms.
    Chemical-Specific Models – Development and application of PBK models tailored for human health and environmental risk assessments.
    Regulatory Relevance and Evaluation Frameworks – Addressing model validation in alignment with OECD guidelines and promoting regulatory uptake.
    Integration of New Approach Methodologies (NAMs) – Leveraging high-throughput data, multi-omics, and alternative testing strategies.
    Life-Stage and Population Variability – Capturing age-, sex-, and population-specific differences in pharmacokinetics.

Rationale:

PBK models play a critical role in contemporary risk assessment by supporting species extrapolation, internal dose estimation, and the reduction of animal testing. Despite their promise, challenges remain—particularly in terms of model transparency, regulatory acceptance, and application to complex exposure scenarios, such as chemical mixtures and sensitive life stages.
This special issue directly tackles these challenges by:

    Promoting FAIR-compliant practices to improve reproducibility, accessibility, and interoperability of PBK models.
    Showcasing case studies that demonstrate chemical-specific model development and evaluation aligned with OECD validation principles.
    Highlighting strategies to fill key data gaps, including integration of novel datasets (e.g., microbiome, biomonitoring, OMICs).
    Advancing generalized modelling frameworks to enhance consistency and reusability across regulatory and research contexts.

Alignment with Global Initiatives:This issue supports and complements ongoing global efforts, including the European Partnership for the Assessment of Risks from Chemicals (PARC), the development of PBK ontologies, and broader FAIRification initiatives—encouraging synergy among academic, regulatory, and industry stakeholders.
Target Audience:Pharmacologists, toxicologists, regulatory scientists, computational toxicologists, exposure assessors, and other stakeholders engaged in advancing next-generation risk assessment.

Manuscript submission information:

To have your article considered for this special issue, please submit your manuscript by the 31st of May 2026 through Editorial Manager.

To indicate your article should be included in this special issue, please select the article type 'VSI: FAIR and PBK'.

Keywords:

Physiologically Based Kinetic (PBK) Modelling; Chemical Risk Assessment; Model Standardization; Regulatory Relevance; Exposure Assessment; Model Validation; Open Science