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

Abstract: 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 -0.23 to 5.00. From the results, the influence of cations, anions and substitutions on the ecotoxicity of ionic liquids is established.

 Autoría: Luis P., Garea A., Irabien A.,

 Congreso: Conference on Molten Salts and Ionic Liquids: EUCHEM (2008 : Copenhague)

Editorial: Elsevier Science

 Fecha de publicación: 01/03/2010

Nº de páginas: 6

Tipo de publicación: Comunicación a Congreso

 DOI: 10.1016/j.molliq.2009.12.008

ISSN: 1873-3166,0167-7322

 Proyecto español: CTM2006-00317

Url de la publicación: https://doi.org/10.1016/j.molliq.2009.12.008

Autoría

PATRICIA LUIS ALCONERO