Selection of a Greener Set of Solvents Evenly Spread in the Hansen Space by Space-Filling Design

New regulations call for the progressive substitution of harmful chemicals by sustainable alternatives with a good profile regarding environmental, health, and safety (EHS) hazards. In particular, the range of acceptable solvents for the coating and polymer industries has suffered a dramatic shrinka...

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Published in	Industrial & engineering chemistry research Vol. 52; no. 47; pp. 16585 - 16597
Main Authors	Benazzouz, Adrien, Moity, Laurianne, Pierlot, Christel, Sergent, Michelle, Molinier, Valérie, Aubry, Jean-Marie
Format	Journal Article
Language	English
Published	American Chemical Society 27.11.2013
Subjects	Algorithms Binders Carcinogens Chemical Sciences Solubility parameters Solvents Spreads Toxicity
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Abstract	New regulations call for the progressive substitution of harmful chemicals by sustainable alternatives with a good profile regarding environmental, health, and safety (EHS) hazards. In particular, the range of acceptable solvents for the coating and polymer industries has suffered a dramatic shrinkage over the past 10 years. The Hansen approach provides an empirical, yet effective, method for determining the solubility parameters of polymers and binders by exposing them to a predefined group of 88 solvents. As this original set of solvents is now unacceptable with regard to toxicological issues, a better set is defined in this work. This subset of greener solvents was selected from a database of 220 organic solvents using five main descriptors, namely, the dispersive (δd), polar (δp), and hydrogen (δh) Hansen solubility parameters and the toxicity indexes according to the CMR (carcinogenic, mutagenic, and reprotoxic) and Hodge and Sterner classifications, along with two secondary descriptors: the molecular volume and the boiling point. For this purpose, a special experimental design is introduced combining a space-filling design (SFD) based on the WSP algorithm with a desirability function to select greener solvents that span the Hansen space more evenly. By taking α-terpineol as a starting point, a new series of 40 solvents exhibiting satisfying EHS profiles and improved coverage of Hansen space was obtained. The relevancy of this new set was checked by determining the solubility parameters of cellulose acetate.
AbstractList	New regulations call for the progressive substitution of harmful chemicals by sustainable alternatives with a good profile regarding environmental, health, and safety (EHS) hazards. In particular, the range of acceptable solvents for the coating and polymer industries has suffered a dramatic shrinkage over the past 10 years. The Hansen approach provides an empirical, yet effective, method for determining the solubility parameters of polymers and binders by exposing them to a predefined group of 88 solvents. As this original set of solvents is now unacceptable with regard to toxicological issues, a better set is defined in this work. This subset of greener solvents was selected from a database of 220 organic solvents using five main descriptors, namely, the dispersive (δd), polar (δp), and hydrogen (δh) Hansen solubility parameters and the toxicity indexes according to the CMR (carcinogenic, mutagenic, and reprotoxic) and Hodge and Sterner classifications, along with two secondary descriptors: the molecular volume and the boiling point. For this purpose, a special experimental design is introduced combining a space-filling design (SFD) based on the WSP algorithm with a desirability function to select greener solvents that span the Hansen space more evenly. By taking α-terpineol as a starting point, a new series of 40 solvents exhibiting satisfying EHS profiles and improved coverage of Hansen space was obtained. The relevancy of this new set was checked by determining the solubility parameters of cellulose acetate. New regulations call for the progressive substitution of harmful chemicals by sustainable alternatives with a good profile regarding environmental, health, and safety (EHS) hazards. In particular, the range of acceptable solvents for the coating and polymer industries has suffered a dramatic shrinkage over the past 10 years. The Hansen approach provides an empirical, yet effective, method for determining the solubility parameters of polymers and binders by exposing them to a predefined group of 88 solvents. As this original set of solvents is now unacceptable with regard to toxicological issues, a better set is defined in this work. This subset of greener solvents was selected from a database of 220 organic solvents using five main descriptors, namely, the dispersive ( delta sub(d)), polar ( delta sub(p)), and hydrogen ( delta sub(h)) Hansen solubility parameters and the toxicity indexes according to the CMR (carcinogenic, mutagenic, and reprotoxic) and Hodge and Sterner classifications, along with two secondary descriptors: the molecular volume and the boiling point. For this purpose, a special experimental design is introduced combining a space-filling design (SFD) based on the WSP algorithm with a desirability function to select greener solvents that span the Hansen space more evenly. By taking alpha -terpineol as a starting point, a new series of 40 solvents exhibiting satisfying EHS profiles and improved coverage of Hansen space was obtained. The relevancy of this new set was checked by determining the solubility parameters of cellulose acetate.
Author	Benazzouz, Adrien Moity, Laurianne Pierlot, Christel Molinier, Valérie Sergent, Michelle Aubry, Jean-Marie
AuthorAffiliation	Laboratoire d’Instrumentation et Sciences Analytiques, EA 4672 Laboratoire de Chimie Moléculaire et Formulation EA 4479 Aix Marseille Université Université Lille Nord de France, USTL, ENSCL
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SubjectTerms	Algorithms Binders Carcinogens Chemical Sciences Solubility parameters Solvents Spreads Toxicity
Title	Selection of a Greener Set of Solvents Evenly Spread in the Hansen Space by Space-Filling Design
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