Environmental, health, and safety assessment of chemical alternatives during early process design: The role of predictive modeling and streamlined techniques
Doktorsavhandling, 2022

Industrial chemicals are important for many aspects of modern life, though they can be harmful to the environment and human health. Environmental or safety concerns identified during the early design and selection of chemicals could motivate choices as to safer alternatives and process setups. There is a growing interest in developing more rapid, and streamlined assessment methods to obtain a first indication of the potential impacts linked to the nature and use of industrial chemicals.

This work applies predictive modeling and streamlined techniques to estimate the potential environmental, health, and safety hazards associated with specific chemical structures. The assessment is performed during the design and selection of promising candidates for a particular process as part of the computer-aided molecular design (CAMD) and process setup. The case of phase-change solvents used for post-combustion carbon capture is examined. Furthermore, the refinement of predictive models through the incorporation of knowledge already existing in the field (prior knowledge) is investigated. A procedure for knowledge extraction from scientific articles that applies text mining is proposed.

The results show that incorporating impact assessment criteria into the CAMD facilitates the molecular design by enriching the Pareto front of candidates. The use of predictive models that estimate molecular properties, such as acute aquatic toxicity, bioconcentration, and persistency are found to support the identification of the optimal solvents for CO2 capture. Given the role of sustainability-related properties in tasks such as CAMD, the improved performance and the interpretability of the aquatic toxicity predictive models developed here and using prior knowledge are important. The process level assessment of the phase-change solvent systems indicated that phase-change solvent alternatives could provide benefits, not only in terms of reduced energy consumption but also lower impacts on human health and the environment.  However, the degradation behaviors of these compounds should be properly assessed and controlled to ensure beneficial performances compared to conventional carbon capture solvents. Overall, predictive modeling and streamlined life-cycle assessments (LCAs), as well as environmental, health, and safety evaluation methods were revealed to be valuable for defining the critical aspects that influence the potential impacts of chemicals and in supporting decisions concerning the molecular and process designs.




acute aquatic toxicity

phase-change solvents

Predictive modeling

carbon capture

knowledge extraction

Division of Energy Technology, conference room “Earth”, Hörsalsvägen 7B, Gothenburg
Opponent: Professor Edwin Zondervan, University of Twente.


Gulnara Shavalieva

Chalmers, Rymd-, geo- och miljövetenskap, Energiteknik

Environmental, health and safety assessment of post-combustion CO2 capture processes with phase-change solvents

Sustainable Production and Consumption,; Vol. 25(2021)p. 60-76

Artikel i vetenskaplig tidskrift

Sustainability assessment using local lazy learning: The case of post-combustion CO2 capture solvents

Computer Aided Chemical Engineering,; (2018)p. 823-828

Kapitel i bok

Prior Knowledge for Predictive Modeling: The Case of Acute Aquatic Toxicity

Journal of Chemical Information and Modeling,; Vol. 62(2022)p. 4018-4031

Artikel i vetenskaplig tidskrift

Millions of tonnes of synthetic chemicals are consumed by humans every year. Chemicals are a part of our daily lives in the forms of food, cosmetics, cleaning agents, toys, clothes, electronics, etc. They are also used in various forms in the chemical and process industries. Chemical compounds are important ingredients in modern Society, although some can be very harmful to the environment and human health.

What can we do to decrease the number of harmful chemicals? One way is to examine the potential impacts of substances at an early stage, before they are manufactured and used. In my work, I explore how a simplified impact assessment of chemical structures can assist in developing safer chemical structures and industrial process designs. The study shows that the early impact assessment could help to design safer alternatives, while the desirable characteristics, such as how well the chemicals capture CO2, are not affected.

If we know the potential hotspots of industrial systems in terms of impact and aspects of increased concern at the design stage of a plant, we can plan for extra safety equipment or choose safer chemicals to protect people and the environment. Avoiding the problems is much easier and cheaper if evaluation of the impact is performed early, during the selection of the chemicals and process designs rather than after the industrial plant is built. This is true not only for chemicals and industrial processes, but also for any new materials and systems.

To evaluate the potential impacts of chemicals, some information on their characteristics has to be predicted. The current work also proposes that the vast amount of knowledge that exists in scientific articles can be retrieved and used to estimate the properties of the molecules that are required for the assessment.

Systematic Design and Testing of Advanced Rotating Packed Bed Processes and Phase-Change Solvents for Intensified Post-Combustion CO2 Capture (ROLINCAP)

Europeiska kommissionen (EU) (EC/H2020/727503), 2016-08-01 -- 2019-12-31.


Annan teknik


Geovetenskap och miljövetenskap




Doktorsavhandlingar vid Chalmers tekniska högskola. Ny serie: 5090



Division of Energy Technology, conference room “Earth”, Hörsalsvägen 7B, Gothenburg


Opponent: Professor Edwin Zondervan, University of Twente.

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