Chemical enterprise model and decision-making framework for sustainable chemical product design

Abstract

International audienceThe chemical product substitution process is undertaken by chemical industries for complying with regulations, like REACH in Europe. Initially devoted to chemists, chemicals substitution is nowadays a complex process involving corporate, business and engineering stakeholders across the chemical enterprise for orienting the search toward a sustainable solution. We formalize a decision making process framework dedicated to the sustainable chemical product design activity in an industrial context. The framework aims at improving the sharing of information and knowledge and at enabling a collaborative work across the chemical enterprise stakeholders at the strategic, tactical and operational levels. It is supported by information and communication technologies (ICT) and integrates a computer aided molecular design tool. During the initial intelligence phase, a systemic analysis of the needs and usages enables to define the product requirements. In the design phase, they are compiled with the help of a facilitator to generate the input file of a computer aided product design tool. This multiobjective tool is designed to find mixtures with molecular fragments issued from renewable raw materials, and is able to handle environment-health and safety related properties along with process physicochemical properties. The final choice phase discusses the solution relevancy and provides feedback, before launching the product manufacturing. The framework is illustrated by the search of a bio-sourced water-solvent mixture formulation for lithographic blanket wash used in printing industry. The sustainability of the solution is assessed by using the sustainability shades metho

From chemical platform molecules to new biosolvents: Design engineering as a substitution methodology

“…IBSS is a CAPD (computer-aided product design) tool developed by the Laboratoire de Génie Chimique (Toulouse, France) for the InBioSynSolv project, a research program supported by the French National Research Agency. 59 Th e CAPD approach is an extension to multicomponent mixtures of the CAMD (computer-aided molecular design) approach, which principle is described in the next section. Within this tool, a library of property prediction methods is available including physicochemical properties, as well as toxicity and ecotoxicity models.…”

“…Th e IBSS tool developed for the InBioSynSolv project is an innovative CAMD tool dedicated to the design of bio-based solvents. 59,69 Indeed, in addition to the abovementioned characteristics of CAMD implemented with a genetic algorithm, a specifi c functionality has been added for molecular architecture: the ability to impose one or more bio-based building blocks as fragment in the molecule structure, to ensure the development of bio-based solvent.…”

Computer aided molecular design for undefined petroleum fractions

“…[9]. More recently, a CAMD tool has been designed to find mixtures with molecular fragments issued from renewable raw materials, able to handle environment-health and safety related properties along with process physicochemical properties [10]. A crude distillation system can be simulated using, for instance, Aspen Plus but an appropriate compositional description for the feed is required.…”

Development of a Computer-Aided Product Design Tool for Sustainable Chemical Product Development

“…The search continues until a pre-defined number of generations is achieved. For further case studies and detailed features of the tool, the reader must check others works from the authors (Heintz et al, 2012(Heintz et al, , 2014.…”

“…It was developed using Model Driven Engineering concepts and is further detailed in Heintz et al (2014). …”