Universidad San Jorge, Campus Universitario, Autov A23 Km 299, 50830, Villanueva de Gállego, Zaragoza, Spain.
Universidad de Zaragoza, Facultad de Ciencias de la Salud y el Deporte. Pl. Universidad 3, 22002, Huesca, Spain.
Chemosphere. 2019 Jul;227:480-488. doi: 10.1016/j.chemosphere.2019.04.054. Epub 2019 Apr 10.
The increasing interest in the development of ecofriendly solvents has led to the synthesis of benign alternative chemicals with minimized environmental impacts. These kinds of chemicals are known as Green solvents. In this work, we selected three families of solvents (furfural, lactate and levulinate families) derived from biomass that are structurally related. Most of the previous ecotoxicological studies of these solvents have focused on invertebrate models such as bacteria, algae and crustaceans. To complete this information, in this work, the acute toxicity of these solvents was studied in Danio rerio (D. rerio). Sublethal and lethal effects were also observed, and the LC was obtained. The LC values ranged from 13.21 to 12073 mg L, with furfural being the most toxic compound and tetrahydrofurfuryl alcohol the least toxic. Furthermore, the results indicated that a frequent sublethal effect was heart oedema or malformation, even in some cases at concentrations lower than the LC. A QSAR analysis was also performed to model the toxicological effect towards D. rerio for the studied solvents obtained from biomass and traditional solvents. A total of 15 molecular descriptors of the solvents were obtained using Gaussian 03 software. Finally, we also used the physicochemical property Log P, calculated from ACD/LogP, for QSAR modelling. Multivariable regression analysis showed that the minimum set of independent variables that leads to the best regression is Log P, the energy of the lowest unoccupied molecular orbital (ELUMO) and the heat capacity (CV). The proposed model was validated using several internal and external methods.
人们对开发环保型溶剂的兴趣日益浓厚，这促使人们合成环境影响最小的良性替代化学品。这些化学品被称为绿色溶剂。在这项工作中，我们选择了三种源自生物质的结构相关溶剂（糠醛、乳酸盐和戊二酸盐家族）。之前对这些溶剂的大多数生态毒理学研究都集中在细菌、藻类和甲壳类等无脊椎动物模型上。为了补充这些信息，在这项工作中，我们研究了这些溶剂对斑马鱼（D. rerio）的急性毒性。还观察了亚致死和致死效应，并获得了 LC。LC 值范围从 13.21 到 12073mg/L，其中糠醛毒性最强，四氢糠醇毒性最弱。此外，结果表明，即使在某些情况下浓度低于 LC，也经常会出现心脏水肿或畸形等亚致死效应。还对从生物质和传统溶剂中获得的研究溶剂对 D. rerio 的毒理学效应进行了 QSAR 分析。使用 Gaussian 03 软件获得了溶剂的 15 个分子描述符。最后，我们还使用 ACD/LogP 计算的物理化学性质 Log P 进行 QSAR 建模。多元回归分析表明，导致最佳回归的最小一组独立变量是 Log P、最低未占据分子轨道的能量（ELUMO）和热容（CV）。使用几种内部和外部方法验证了所提出的模型。
