A novel group contribution method in the development of a QSAR for predicting the toxicity (Vibrio fischeri EC50) of ionic liquids.
To achieve better management of processes and products, information on toxicity, safety, and risk assessment of chemicals is required. Ionic liquids are compounds of high interest for industry because of their attractive properties as solvents, but the water solubility of these compounds may lead to aquatic pollution and related risks. Experimental toxicity evaluation (Vibrio fischeri EC(50)) is a measurement of aquatic toxicity but there are theoretically over 1 million ionic liquids, which makes it necessary to estimate their properties by means of quantitative structure-activity relationships (QSARs). A database of Vibrio fischeri EC(50) was assembled to develop a novel group contribution method for estimating the EC(50) of ionic liquids. From the results the group contributions of anion, cation and alkyl substitutions has been calculated. The group contribution method allows an estimation of different combinations of groups in the toxicity (EC(50)) of ionic liquids.
Luis
P
P
Departamento de Ingeniería Química y Química Inorgánica, Universidad de Cantabria, Avda de los Castros s/n, 39005 Santander, Spain. luisp@unican.es
Ortiz
I
I
Aldaco
R
R
Irabien
A
A
D000465:Algorithms; D048908:Aliivibrio fischeri / Q000187:drug effects* / Q000502:physiology; D052578:Ionic Liquids / Q000737:chemistry / Q000633:toxicity*; D007928:Lethal Dose 50; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment; D012997:Solvents / Q000737:chemistry / Q000633:toxicity; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D052578:Ionic Liquids; D012997:Solvents; D014874:Water Pollutants, Chemical