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A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata)

Ionic Liquid (IL) are defined as the salt that melting point temperatures are lower than the boiling point of water. ILs can also be called as green solvent due to their undetectable vapor pressure hence can emit no volatile organic compounds. However, many ILs are found to be harmful and toxic t...

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Main Author: Abdul Rahman, Nora Aziela
Format: Final Year Project
Language:English
Published: Universiti Teknologi PETRONAS 2012
Subjects:
TP Chemical technology
Online Access:http://utpedia.utp.edu.my/9621/1/2012%20-%20A%20Novel%20QSAR%20Model%20for%20the%20Prediction%20of%20the%20Ionic%20Liquid%20Toxicities%20Towards%20Green%20Algae%28P.pdf
http://utpedia.utp.edu.my/9621/
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spelling my-utp-utpedia.96212017-01-25T09:40:29Z http://utpedia.utp.edu.my/9621/ A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata) Abdul Rahman, Nora Aziela TP Chemical technology Ionic Liquid (IL) are defined as the salt that melting point temperatures are lower than the boiling point of water. ILs can also be called as green solvent due to their undetectable vapor pressure hence can emit no volatile organic compounds. However, many ILs are found to be harmful and toxic to human and environment. Therefore, the toxicity studies of ILs become of great importance. The early study in determining toxicity of ILs was by using experimental works. However, ILs present in a very large combination of cations and anions that synthesized in the market and thousands are added every year which exceed the capacity of experimental works. Besides, experimental works are time consuming, require high cost and can kills aquatic organism. Therefore, Quantitative Structure Activity Relationship (QSAR) models are the best approach to overcome the above matter since QSAR approach is suitable to be used for huge number of chemical in a rational and effective manner. This study aims to develop a QSAR model to predict the toxicities of ILs towards one of green algae which is Pseudokirchneriella subcapitata (P. subcapitata), previously known as Selenastrum capricornutum. The dataset constructed by gathering 61 effective concentrations (EC50) values of various ILs towards P. subcapitata from published literature before they being fragmented according to their cations, anions, and alkyl groups. The prediction model will then develop using QSAR approach employing multiple linear regressions (MLR) with polynomial model that will be coded using MATLAB software. To the best of our knowledge, there is no previous model developed based on combination of these two models towards P. subcapitata. The proposed model indicates that the model is capable of predicting the IL toxicities accurately, where R > 100% with an average absolute deviation error 0%. The model has the potential to be used as an alternative to experimental measurement in the determination of EC50 values for a wide range of ILs towards P. subcapitata. In addition, it can be one of the important references for industrial people who deal with ILs. Universiti Teknologi PETRONAS 2012-05 Final Year Project NonPeerReviewed application/pdf en http://utpedia.utp.edu.my/9621/1/2012%20-%20A%20Novel%20QSAR%20Model%20for%20the%20Prediction%20of%20the%20Ionic%20Liquid%20Toxicities%20Towards%20Green%20Algae%28P.pdf Abdul Rahman, Nora Aziela (2012) A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata). Universiti Teknologi PETRONAS. (Unpublished)
institution Universiti Teknologi Petronas
building UTP Resource Centre
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Petronas
content_source UTP Electronic and Digitized Intellectual Asset
url_provider http://utpedia.utp.edu.my/
language English
topic TP Chemical technology
spellingShingle TP Chemical technology
Abdul Rahman, Nora Aziela
A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata)
description Ionic Liquid (IL) are defined as the salt that melting point temperatures are lower than the boiling point of water. ILs can also be called as green solvent due to their undetectable vapor pressure hence can emit no volatile organic compounds. However, many ILs are found to be harmful and toxic to human and environment. Therefore, the toxicity studies of ILs become of great importance. The early study in determining toxicity of ILs was by using experimental works. However, ILs present in a very large combination of cations and anions that synthesized in the market and thousands are added every year which exceed the capacity of experimental works. Besides, experimental works are time consuming, require high cost and can kills aquatic organism. Therefore, Quantitative Structure Activity Relationship (QSAR) models are the best approach to overcome the above matter since QSAR approach is suitable to be used for huge number of chemical in a rational and effective manner. This study aims to develop a QSAR model to predict the toxicities of ILs towards one of green algae which is Pseudokirchneriella subcapitata (P. subcapitata), previously known as Selenastrum capricornutum. The dataset constructed by gathering 61 effective concentrations (EC50) values of various ILs towards P. subcapitata from published literature before they being fragmented according to their cations, anions, and alkyl groups. The prediction model will then develop using QSAR approach employing multiple linear regressions (MLR) with polynomial model that will be coded using MATLAB software. To the best of our knowledge, there is no previous model developed based on combination of these two models towards P. subcapitata. The proposed model indicates that the model is capable of predicting the IL toxicities accurately, where R > 100% with an average absolute deviation error 0%. The model has the potential to be used as an alternative to experimental measurement in the determination of EC50 values for a wide range of ILs towards P. subcapitata. In addition, it can be one of the important references for industrial people who deal with ILs.
format Final Year Project
author Abdul Rahman, Nora Aziela
author_facet Abdul Rahman, Nora Aziela
author_sort Abdul Rahman, Nora Aziela
title A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata)
title_short A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata)
title_full A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata)
title_fullStr A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata)
title_full_unstemmed A Novel QSPR Model for the Prediction of the Ionic Liquid Toxicities towards Green Algae {Pseudokirchneriella SubcapUata)
title_sort novel qspr model for the prediction of the ionic liquid toxicities towards green algae {pseudokirchneriella subcapuata)
publisher Universiti Teknologi PETRONAS
publishDate 2012
url http://utpedia.utp.edu.my/9621/1/2012%20-%20A%20Novel%20QSAR%20Model%20for%20the%20Prediction%20of%20the%20Ionic%20Liquid%20Toxicities%20Towards%20Green%20Algae%28P.pdf
http://utpedia.utp.edu.my/9621/
_version_ 1739831695701442560
score 13.211869

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