Solubility modelling for phytochemicals of Misai Kucing in different solvents

Recently development of computer-aided herbal plant extraction process design has received attention for highly positive future outlook of global herbal industries. Solid-liquid equilibrium (SLE) prediction models comprise a core part of the chemical engineering knowledge base required for the compu...

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Main Authors: Theo, W. L., Mustaffa, A. A., Lim, J. S.
Format: Article
Published: Elsevier B.V. 2016
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Online Access:http://eprints.utm.my/id/eprint/71905/
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84979656152&doi=10.1016%2fj.fluid.2016.07.019&partnerID=40&md5=18cafb54ec2446b0f83567942b6455c3
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spelling my.utm.719052017-11-16T06:19:28Z http://eprints.utm.my/id/eprint/71905/ Solubility modelling for phytochemicals of Misai Kucing in different solvents Theo, W. L. Mustaffa, A. A. Lim, J. S. TP Chemical technology Recently development of computer-aided herbal plant extraction process design has received attention for highly positive future outlook of global herbal industries. Solid-liquid equilibrium (SLE) prediction models comprise a core part of the chemical engineering knowledge base required for the computer-aided process design. In this study, solubility model was developed to predict the solubility of several Orthosiphon stamineus (Misai Kucing) phytochemicals (i.e. Sinensetin (SEN), Eupatorin (EUP) and Tetramethylscutellarein (TMF)) in seven solvents, in addition to creating physicochemical property database comprising of melting point temperature, fusion enthalpy, and SLE solubility data. Quantitative Structure-Property Relationship (QSPR) model was developed for fusion enthalpy prediction with absolute average relative deviation (AARD) of 9.33%. For improvement of KT-NIST-UNIFAC model, new subgroups (i.e. aC – CO (fused), aC – O (fused) and [Formula presented]cyclic – OH) were introduced to better represent the molecular structure of studied flavonoid compounds, and binary interaction parameters were regressed using compiled SLE solubility data. Regressed KT-NIST-UNIFAC model exhibited better performance with AARD of 5.27%. Subsequent simulation study using improved model indicated that acetone was compatible for SEN, EUP, and TMF extraction. Elsevier B.V. 2016 Article PeerReviewed Theo, W. L. and Mustaffa, A. A. and Lim, J. S. (2016) Solubility modelling for phytochemicals of Misai Kucing in different solvents. Fluid Phase Equilibria, 427 . pp. 246-258. ISSN 0378-3812 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84979656152&doi=10.1016%2fj.fluid.2016.07.019&partnerID=40&md5=18cafb54ec2446b0f83567942b6455c3
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic TP Chemical technology
spellingShingle TP Chemical technology
Theo, W. L.
Mustaffa, A. A.
Lim, J. S.
Solubility modelling for phytochemicals of Misai Kucing in different solvents
description Recently development of computer-aided herbal plant extraction process design has received attention for highly positive future outlook of global herbal industries. Solid-liquid equilibrium (SLE) prediction models comprise a core part of the chemical engineering knowledge base required for the computer-aided process design. In this study, solubility model was developed to predict the solubility of several Orthosiphon stamineus (Misai Kucing) phytochemicals (i.e. Sinensetin (SEN), Eupatorin (EUP) and Tetramethylscutellarein (TMF)) in seven solvents, in addition to creating physicochemical property database comprising of melting point temperature, fusion enthalpy, and SLE solubility data. Quantitative Structure-Property Relationship (QSPR) model was developed for fusion enthalpy prediction with absolute average relative deviation (AARD) of 9.33%. For improvement of KT-NIST-UNIFAC model, new subgroups (i.e. aC – CO (fused), aC – O (fused) and [Formula presented]cyclic – OH) were introduced to better represent the molecular structure of studied flavonoid compounds, and binary interaction parameters were regressed using compiled SLE solubility data. Regressed KT-NIST-UNIFAC model exhibited better performance with AARD of 5.27%. Subsequent simulation study using improved model indicated that acetone was compatible for SEN, EUP, and TMF extraction.
format Article
author Theo, W. L.
Mustaffa, A. A.
Lim, J. S.
author_facet Theo, W. L.
Mustaffa, A. A.
Lim, J. S.
author_sort Theo, W. L.
title Solubility modelling for phytochemicals of Misai Kucing in different solvents
title_short Solubility modelling for phytochemicals of Misai Kucing in different solvents
title_full Solubility modelling for phytochemicals of Misai Kucing in different solvents
title_fullStr Solubility modelling for phytochemicals of Misai Kucing in different solvents
title_full_unstemmed Solubility modelling for phytochemicals of Misai Kucing in different solvents
title_sort solubility modelling for phytochemicals of misai kucing in different solvents
publisher Elsevier B.V.
publishDate 2016
url http://eprints.utm.my/id/eprint/71905/
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84979656152&doi=10.1016%2fj.fluid.2016.07.019&partnerID=40&md5=18cafb54ec2446b0f83567942b6455c3
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