Exploring the usefulness of key green physicochemical properties: Quantitative structure-activity relationship for solvents from biomass
| Autor: | Laura Lomba, María Pilar Ribate, Estefanía Zuriaga, Beatriz Giner, Cristina Belén García |
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| Rok vydání: | 2018 |
| Předmět: |
Quantitative structure–activity relationship
biology 010405 organic chemistry Chemistry Health Toxicology and Mutagenesis Daphnia magna Biomass 010501 environmental sciences biology.organism_classification Furfural 01 natural sciences 0104 chemical sciences Furfuryl alcohol Partition coefficient chemistry.chemical_compound Environmental chemistry Environmental Chemistry Ecotoxicology Ecotoxicity 0105 earth and related environmental sciences |
| Zdroj: | Environmental Toxicology and Chemistry. 37:1014-1023 |
| ISSN: | 0730-7268 |
| DOI: | 10.1002/etc.4058 |
| Popis: | In recent decades there has been a growing interest in the development of new solvents from biomass. Some of these new solvents have been classified as green because of their renewable and sustainable source. However, characterization from the ecotoxicological and physicochemical points of view is needed to categorize them as green solvents. We have selected several key physicochemical properties that can reflect environmental features (density, boiling point, critical aggregation concentration, and log p) and explored their usefulness for preliminarily assessing the green character of the studied solvents. Specifically, we have studied several solvents from biomass: lactate family (methyl, ethyl, and butyl lactate), furfural family (furfural, 5-methylfurfural, furfuryl alcohol, and tetrahydrofurfuryl alcohol), and levulinate family (methyl, ethyl, and butyl levulinate). To fill the gaps and complete some toxicity data for the environment, we have measured the ecotoxicity using 2 of the most common and versatile biomodels, bacteria Vibrio fischeri and crustacean Daphnia magna, for furfural- and lactate-derived compounds. The results indicate that solvents from biomass can be categorized as green because their toxicity for the environment is low. Finally, a quantitative structure-activity relationship (QSAR) study was performed with the selected key properties and the ecotoxicological information. Despite the different structure of the chemicals under study, good correlations were found for the studied organisms. It seems that log p and critical aggregation concentration reflect the greatest part of the ecotoxic behavior, whereas density and boiling point cannot reflect toxicity signals. However, these properties are rather useful for assessing the final environmental fate of the studied chemicals. Environ Toxicol Chem 2018;37:1014-1023. © 2017 SETAC. |
| Databáze: | OpenAIRE |
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