Ionic liquids: structure–toxicity relationships, predictive toxicology, and sustainable design

Abstract

Ionic liquids (ILs) have often been described as green alternatives to conventional solvents because of their negligible vapor pressure and highly tunable properties. However, low volatility does not necessarily translate into environmental safety, as their biological and ecological effects are strongly influenced by molecular structure. This review examines the relationships between IL structure, toxicity, predictive toxicology, and sustainable design, integrating a literature survey with VOS _viewer keyword co‐occurrence mapping. Particular attention is given to the influence of structural features on membrane interactions, oxidative stress, ecotoxicity, and environmental persistence, as well as to the challenge of balancing functional performance with environmental compatibility. Recent advances in predictive toxicology are discussed, including quantitative structure–activity relationship models, molecular dynamics simulations, and machine learning approaches for anticipating toxicological responses prior to synthesis. In addition, safer‐by‐design strategies involving bioderived and biodegradable ILs are critically evaluated in relation to their potential benefits and limitations. Current challenges associated with data availability, predictive reliability, regulatory assessment, and sustainability are also discussed. Overall, the review highlights the importance of integrating molecular design, predictive toxicology, experimental validation, and environmental considerations to guide the development of ILs that combine technological performance with improved safety and sustainability. © 2026 The Author(s). Journal of Chemical Technology and Biotechnology published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry (SCI).