How to use QSPR-type approaches to predict properties in the context of Green Chemistry

Abstract : Green Chemistry is an active field of chemical research in which the ultimate targets are to promote high-value, safe, clean products from renewable resources using inherently safer and clean processes. Until recently, the main efforts focused on the production of chemicals based on renewable resources by cleaner processes, notably by eliminating or substituting solvents. Quantitative Structure-Property Relationships (QSPR) offer the opportunity to also take into account safety issues (in particular fire and explosion risks) in the early steps of development of chemicals and processes in the context of Green Chemistry. Based on robust methods for their development and validation, these predictive approaches allow access to the properties of substances based only on the knowledge of their molecular structures, even before their synthesis. QSPR models have been developed for various kinds of properties, including physico-chemical hazards, for diverse families of compounds. They can be used as virtual screening tools to identify the best candidate among a series of possible compounds (within databases of products) for a target application and even in computer-aided molecular design to propose alternative molecular structures, for instance for substitution purposes. So they represent very relevant tools to take into account the physico-chemical hazards of substances together with targeted functional properties from the early stages of R&D projects toward safe-by-design “green” products and processes.
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Guillaume Fayet, Patricia Rotureau. How to use QSPR-type approaches to predict properties in the context of Green Chemistry. Biofuels, Bioproducts & Biorefining, Wiley, 2016, 10 (6), pp.738-752. ⟨10.1002/bbb.1723⟩. ⟨ineris-01863106⟩

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