Quantitative structure-activity relationships (QSARs) to estimate ionic liquids ecotoxicity EC50 (Vibrio fischeri)

被引：82

作者：

Luis, P. ^{[1
]}

Garea, A. ^{[1
]}

Irabien, A. ^{[1
]}

机构：

[1] Univ Cantabria, Dept Quim Inorgan & Ingn Quim, E-39005 Santander, Spain

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2010年 / 152卷 / 1-3期

关键词：

Aquatic environment; Vibrio fischeri; QSAR; Group contribution method; FUNCTIONALIZED SIDE-CHAINS; DIFFERENT HEAD GROUPS; NEURAL-NETWORKS; MELTING-POINTS; DAPHNIA-MAGNA; TOXICITY; IMIDAZOLIUM; WATER; SOLUBILITY; SOLVENTS;

D O I：

10.1016/j.molliq.2009.12.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Many ionic liquids are soluble in water and their impact on the aquatic environment has to be evaluated However, due to the large number of ionic liquids and the lack of experimental data, it is necessary to develop estimation procedures in order to reduce the materials and time consumption Quantitative structure-activity relationships (QSARs) are models that can be used to estimate the physicochemical and toxicological properties of molecules from the molecular structure or properties of similar compounds whose activities have already been assessed. In this work, a novel QSAR based on multiple linear regression is applied in order to estimate the ecotoxicity of ionic liquids, expressed as EC50 (Vibrio fischeri), involving 9 kind of cations and 17 anions The range of log EC50 values covered by the novel QSAR is from -023 to 5.00 From the results, the influence of cations, anions and substitutions on the ecotoxicity of ionic liquids is established. (C) 2010 Elsevier BV All rights reserved

引用

页码：28 / 33

页数：6

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