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Development of QSAR Model for Estimating the Toxicity of Ionic Liquids towards Vibrio Fischeri Marine Bacteria

Mohd Puaat, Nazeerah (2012) Development of QSAR Model for Estimating the Toxicity of Ionic Liquids towards Vibrio Fischeri Marine Bacteria. Universiti Teknologi PETRONAS. (Unpublished)

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Abstract

ILs are liquids composed entirely of ions where they are salts with melting point lower than 100°C. Recently, Ionic Liquids (ILs) have received much attention from the scientific community. The use of ILs has been increasing rapidly in broad range of application segment such as chemical reaction, separation process, and many more. Despite their high interest and extraordinary properties, the toxicity of ILs towards aquatic enviromnent needs to be evaluated. This is because, ILs can easily dissolve in water, and this may lead to aquatic pollution and related risks. Toxicity of ILs can be measured experimentally. Indeed, the biological effects of a number of ILs have recently been reported on various species such as bacterium, aquatic organisms and cells. However, due to the large number of ILs, it would be very costly and time consuming to measure the ILs' toxicity using experimental work. Thus, it is necessary to develop mathematical models that can be used to estimate the toxicity of ILs by means of Quantitative Structure Activity Relationship (QSAR). In this work, toxicity of ILs towards Vibrio Fischeri marine bacteria is estimated by developing a new QSAR model. A dataset was constructed using effective concentration (ECso) for Vibrio Fischeri marine bacteria collected from different literature and published data. The data was then analysed using summed contributions from the cations, alkyl substitution, and anions. The model employed Multiple Linear Regression (MLR) and polynomial models and the code is written using MATLAB programming language. The result shows that the model is capable of predicting the ILs toxicities accurately, where R2=96.83% with an average absolute deviation error 4.96%. The model describes and predicts the considered ECso values better than other published models and has the potential to be used as an alternative to experimental measurement in the determination of ECso values for a wide range of ILs.

Item Type: Final Year Project
Academic Subject : Academic Department - Chemical Engineering - Environment
Subject: T Technology > TP Chemical technology
Divisions: Engineering > Chemical
Depositing User: Users 2053 not found.
Date Deposited: 24 Oct 2013 14:47
Last Modified: 25 Jan 2017 09:40
URI: http://utpedia.utp.edu.my/id/eprint/9676

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