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ABSTRACT
Physical hazards of chemical mixtures, associated for example with their fire or explosion risks, are generally characterized using experimental tools. These tests can be expensive, complex, long to perform and even dangerous for operators. Therefore, for several years and especially with the implementation of the REACH regulation, predictive methods like quantitative structure-property relationships have been encouraged as alternatives tests to determine (eco)toxicological but also physical hazards of chemical substances. Initially, these approaches were intended for pure products, by considering a molecular similarity principle. However, additional to those for pure products, QSPR models for mixtures recently appeared and represent an increasing field of research. This study proposes a state of the art of existing QSPR models specifically dedicated to the prediction of the physical hazards of mixtures. Identified models have been analysed on the key elements of model development (experimental data and fields of application, descriptors used, development and validation methods). It draws up an overview of the potential and limitations of current models as well as areas of progress towards enlarged deployment as a complement to experimental characterizations, for example in the search for safer substances (according to safety-by-design concepts).
Acknowledgments
Presented at QSAR 2023: 20th International Workshop on (Q)SAR in Environmental and Health Sciences, 5–9 June, 2023, Copenhagen, Denmark.
Disclosure statement
No potential conflict of interest was reported by the author(s).
Supplementary material
Supplemental data for this article can be accessed at: https://doi.org/10.1080/1062936X.2023.2253150.