Zuriaga, Estefania published the artcileQSAR modelling for predicting the toxic effects of traditional and derived biomass solvents on a Danio rerio biomodel, Computed Properties of 539-88-8, the main research area is Danio biomass tetrahydrofurfuryl alc butyl lactate QSAR modeling; Ecotoxicity; FET (fish embryo test); LC(50); QSAR; Solvents; Teratogenicity.
The increasing interest in the development of ecofriendly solvents has led to the synthesis of benign alternative chems. with minimized environmental impacts. These kinds of chems. 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 ecotoxicol. 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 LC50 was obtained. The LC50 values ranged from 13.21 to 12073 mg L-1, with furfural being the most toxic compound and tetrahydrofurfuryl alc. the least toxic. Furthermore, the results indicated that a frequent sublethal effect was heart edema or malformation, even in some cases at concentrations lower than the LC50. A total of 15 mol. descriptors of the solvents were obtained using Gaussian 03 software. Finally, we also used the physicochem. property Log P, calculated from ACD/LogP, for QSAR modeling. Multivariable regression anal. showed that the min. set of independent variables that leads to the best regression is Log P, the energy of the LUMO (ELUMO) and the heat capacity (CV). The proposed model was validated using several internal and external methods.
Chemosphere published new progress about Acute toxicity. 539-88-8 belongs to class esters-buliding-blocks, name is Ethyl 4-oxopentanoate, and the molecular formula is C7H12O3, Computed Properties of 539-88-8.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics