Journal
CRITICAL REVIEWS IN TOXICOLOGY
Volume 48, Issue 9, Pages 738-760Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/10408444.2018.1528207
Keywords
Allergic contact dermatitis (ACD); skin sensitization; in silico prediction; rule-based approaches; read-across; quantitative structure-activity relationship (QSAR) modeling; machine learning; defined approaches (DAs); integrated approaches to testing and assessment (IATAs); model validation
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Funding
- Beiersdorf AG through HITeC e.V.
- Bergen Research Foundation (BFS) [BFS2017TMT01]
- BFS
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Drugs, cosmetics, preservatives, fragrances, pesticides, metals, and other chemicals can cause skin sensitization. The ability to predict the skin sensitization potential and potency of substances is therefore of enormous importance to a host of different industries, to customers' and workers' safety. Animal experiments have been the preferred testing method for most risk assessment and regulatory purposes but considerable efforts to replace them with non-animal models and in silico models are ongoing. This review provides a comprehensive overview of the computational approaches and models that have been developed for skin sensitization prediction over the last 10 years. The scope and limitations of rule-based approaches, read-across, linear and nonlinear (quantitative) structure-activity relationship ((Q)SAR) modeling, hybrid or combined approaches, and models integrating computational methods with experimental results are discussed followed by examples of relevant models. Emphasis is placed on models that are accessible to the scientific community, and on model validation. A dedicated section reports on comparative performance assessments of various approaches and models. The review also provides a concise overview of relevant data sources on skin sensitization.
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