Universidad San Jorge, Campus Universitario, Villanueva de Gállego Zaragoza, Spain.
Environ Toxicol Chem. 2018 Apr;37(4):1014-1023. doi: 10.1002/etc.4058. Epub 2018 Feb 12.
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.
近几十年来，人们对从生物质中开发新型溶剂越来越感兴趣。由于其可再生和可持续性来源，其中一些新型溶剂被归类为绿色溶剂。然而，需要从生态毒理学和物理化学角度对其进行特征描述，以将其归类为绿色溶剂。我们选择了几个关键的物理化学性质，这些性质可以反映环境特征（密度、沸点、临界聚集浓度和 log p），并探讨了它们在初步评估所研究溶剂的绿色性质方面的有用性。具体来说，我们研究了几种生物质基溶剂：乳酸酯家族（甲基、乙基和丁基乳酸酯）、糠醛家族（糠醛、5-甲基糠醛、糠醇和四氢糠醇）和戊二酸盐家族（甲基、乙基和丁基戊二酸盐）。为了填补空白并完成一些环境毒性数据，我们使用 2 种最常见和最通用的生物模型（细菌发光杆菌和甲壳纲动物大型溞）测量了糠醛和乳酸酯衍生化合物的生态毒性。结果表明，生物质基溶剂可以归类为绿色溶剂，因为它们对环境的毒性较低。最后，我们对选定的关键性质和生态毒理学信息进行了定量构效关系（QSAR）研究。尽管研究中的化学物质的结构不同，但对于所研究的生物，仍发现了良好的相关性。似乎 log p 和临界聚集浓度反映了生态毒性行为的大部分，而密度和沸点不能反映毒性信号。然而，这些性质对于评估所研究化学品的最终环境命运非常有用。Environ Toxicol Chem 2018;37:1014-1023. © 2017 SETAC.
