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Enhancing molecular safety and health assessment via index smoothing and prioritisation

In recent decades, safety and health aspects have received much attention in the field of computer-aided molecular design (CAMD). To satisfy the more stringent requirements of regulating agencies, a product must not only achieve its desired function as defined by the customers but also meet safety a...

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Main Authors:	Ten, Joon Yoon, Hassim, Mimi H., Promentilla, Michael Angelo B., Tan, Raymond R., Ng, Denny K. S., Chemmangattuvalappil, Nishanth G.
Format:	Article
Published:	Royal Society of Chemistry 2018
Subjects:	TP Chemical technology
Online Access:	http://eprints.utm.my/id/eprint/85942/ http://dx.doi.org/10.1039/c7me00073a
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id	my.utm.85942
record_format	eprints
spelling	my.utm.859422020-07-30T07:39:04Z http://eprints.utm.my/id/eprint/85942/ Enhancing molecular safety and health assessment via index smoothing and prioritisation Ten, Joon Yoon Hassim, Mimi H. Promentilla, Michael Angelo B. Tan, Raymond R. Ng, Denny K. S. Chemmangattuvalappil, Nishanth G. TP Chemical technology In recent decades, safety and health aspects have received much attention in the field of computer-aided molecular design (CAMD). To satisfy the more stringent requirements of regulating agencies, a product must not only achieve its desired function as defined by the customers but also meet safety and health criteria to ensure that the risk posed to users can be minimised to acceptable levels. One of the promising methods to efficiently measure the safety and health aspects of chemical substances is the application of inherent safety and occupational health indexes. These indexes consist of multiple safety and health hazard parameters to assess the physicochemical properties of molecules. The properties are divided into multiple sub-ranges, each of which is assigned a penalty value that corresponds to its degree of hazard. In this work, the penalty values are computed to ensure a smooth transition from one category to another. The quantification of the overall safety and health performance is improved by combining the ordered weighted averaging (OWA) operator method with the analytic hierarchy process (AHP). A case study on solvent design for carotenoid extraction from palm pressed fibre (PPF) illustrates the proposed methodology. Royal Society of Chemistry 2018-02 Article PeerReviewed Ten, Joon Yoon and Hassim, Mimi H. and Promentilla, Michael Angelo B. and Tan, Raymond R. and Ng, Denny K. S. and Chemmangattuvalappil, Nishanth G. (2018) Enhancing molecular safety and health assessment via index smoothing and prioritisation. Molecular Systems Design & Engineering, 3 (1). pp. 113-130. ISSN 2058-9689 http://dx.doi.org/10.1039/c7me00073a
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 Ten, Joon Yoon Hassim, Mimi H. Promentilla, Michael Angelo B. Tan, Raymond R. Ng, Denny K. S. Chemmangattuvalappil, Nishanth G. Enhancing molecular safety and health assessment via index smoothing and prioritisation
description	In recent decades, safety and health aspects have received much attention in the field of computer-aided molecular design (CAMD). To satisfy the more stringent requirements of regulating agencies, a product must not only achieve its desired function as defined by the customers but also meet safety and health criteria to ensure that the risk posed to users can be minimised to acceptable levels. One of the promising methods to efficiently measure the safety and health aspects of chemical substances is the application of inherent safety and occupational health indexes. These indexes consist of multiple safety and health hazard parameters to assess the physicochemical properties of molecules. The properties are divided into multiple sub-ranges, each of which is assigned a penalty value that corresponds to its degree of hazard. In this work, the penalty values are computed to ensure a smooth transition from one category to another. The quantification of the overall safety and health performance is improved by combining the ordered weighted averaging (OWA) operator method with the analytic hierarchy process (AHP). A case study on solvent design for carotenoid extraction from palm pressed fibre (PPF) illustrates the proposed methodology.
format	Article
author	Ten, Joon Yoon Hassim, Mimi H. Promentilla, Michael Angelo B. Tan, Raymond R. Ng, Denny K. S. Chemmangattuvalappil, Nishanth G.
author_facet	Ten, Joon Yoon Hassim, Mimi H. Promentilla, Michael Angelo B. Tan, Raymond R. Ng, Denny K. S. Chemmangattuvalappil, Nishanth G.
author_sort	Ten, Joon Yoon
title	Enhancing molecular safety and health assessment via index smoothing and prioritisation
title_short	Enhancing molecular safety and health assessment via index smoothing and prioritisation
title_full	Enhancing molecular safety and health assessment via index smoothing and prioritisation
title_fullStr	Enhancing molecular safety and health assessment via index smoothing and prioritisation
title_full_unstemmed	Enhancing molecular safety and health assessment via index smoothing and prioritisation
title_sort	enhancing molecular safety and health assessment via index smoothing and prioritisation
publisher	Royal Society of Chemistry
publishDate	2018
url	http://eprints.utm.my/id/eprint/85942/ http://dx.doi.org/10.1039/c7me00073a
_version_	1674066231085236224
score	13.211869

Enhancing molecular safety and health assessment via index smoothing and prioritisation

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