C9588 - SUSTAINABLE DESIGN OF CHEMICALS

Learning outcomes

Students will be aware of the need of finding alternative chemical products to problematic existing ones and of the use of principles of Green Chemistry for designing and discovering them. They will know how to apply the existing tools for supporting SSbD. They will know how to use computational approaches for designing new alternative chemicals and forecasting their properties. The student is expected to be able to: 1. Design new environmentally friendly chemical products applying the principles of green chemistry; 2. Have a comprehensive knowledge of the existing digital tools for supporting SSbD; 3. Use the principles of structure-properties relationship for designing new products and forecasting their properties.

Course contents

The Course will be made of three modules with the following contents:

(1) Green and Sustainable Chemical Products

This module will introduce students to the most important features of sustainable green chemical products.

The student will become aware of the principles and general tools of Green Chemistry; of the most important awards for recognizing the successful green chemicals; of the general guide lines for the design of more sustainable and less problematic chemicals.

Moreover, successful important examples of new alternative green products will be presented.

(2) Structure Toxicity Relationship

This module explores the core concepts of Structure-Activity and Structure-Toxicity Relationships through an integrated theoretical and practical approach using open-source software. The curriculum covers foundational chemoinformatics, including 2D and 3D molecular representations, hashed fingerprints, molecular descriptors, and similarity coefficients. Through applied problem-solving, students will master QSAR and QSPR methodologies, enabling them to computationally predict toxicity and design new molecules with tailored physicochemical properties.

 

(3) Digital methods for developing Safe and Sustainable-by-Design (SSbD) chemicals and materials.

This module is focused on the introduction to SSbD framework and initiatives, by presenting the idea of SSbD; SSbD methodological guidance by the EU Joint Research Centre; SSbD guidance by The European Chemical Industry Council (CEFIC) and ongoing projects focused on further development of SSbD methodology. Moreover, physics-based digital methods: Freely available and commercial tools will be presented including the examples of using Quantum Chemistry and Molecular Dynamics for SSbD. Furthermore, data-driven methods will be intiducted to the Students including freely available and commercial tools and examples of using Machine Learning for SSbD with perspectives for Artificial Intelligence. At the end Student will be familiarized with PARC SSbD Toolbox. Council (CEFIC). Ongoing projects focused on further development of SSbD methodology.2. Physics-based digital methods: Freely available and commercial tools. Examples of using Quantum Chemistry and Molecular Dynamics for SSbD.3. Data-driven methods: Freely available and commercial tools. Examples of using Machine Learning for SSbD. Perspectives for Artificial Intelligence.4. PARC SSbD Toolbox.

Readings/Bibliography

Lecture notes will be available for students.

Additional bibliography:

Module (1)

• P. V. Petrovic, P. T. Anastas, (2023) "First do No Harm"; Jenny Stanford Publisher.
• Anastas, P. (2012) Handbook of Green Chemistry. Wiley

Module (2)

• Engel, T. (2018) Applied chemo-informatics: achievements and future opportunities. Wiley
• Leach, A. (2001) Molecular modelling: principles and applications. Prentice Hall
• Schlick, T. (2010) Molecular Modeling and Simulation. Springer

Module (3)

• European Commission, Joint Research Centre, Abbate, E., Garmendia Aguirre, I., Bracalente, G., Mancini, L., Tosches, D., Rasmussen, K., Bennett, M.J., Rauscher, H. and Sala, S., Safe and Sustainable by Design chemicals and materials - Methodological Guidance, Publications Office of the European Union, Luxembourg, 2024, https://data.eu- ropa.eu/doi/10.2760/28450, JRC138035.
• The European Chemical Industry Council (Cefic) SAFE AND SUSTAINABLE- BY-DESIGN: A GUIDANCE TO UNLEASH THE TRANSFORMATIVE POWER OF INNOVATION, Brussels, 2024, https://cefic.org/app/uploads/2024/03/Safe-and-Sustainable-by-Design-a-guidance-to-unleash-the-transformative-power-of-innovation.pdf

Teaching methods

The course unit is divided in three modules taught independently at different times in the academic year.

Each module is organized in theoretical classes where main concepts are explained, as well as tutorial classes with discussion of case-study examples.

Assessment methods

Module (1) will be assessed through individual report and presentation on a topic related to the module content (50%) and a written test (50%).

A limited, declared, and non-substantial use of AI is permitted for support activities (summary, reformulations). Substantial use for preparing the requested report and presentaion is not permitted.

Module (2) will be assessed through individual report and presentation on a topic related to the module content or a written test.

Module (3) will be assessed through delivering a scientific report solving a real challenge in which the use of selected digital tools will be needed. Literature search on applications of digital tools for SSbD may also be included.

The Course Unit grade will be the arithmetic average of grades from the three modules.

Students with learning disorders and\or temporary or permanent disabilities: please, contact the office responsible (https://site.unibo.it/studenti-con-disabilita-e-dsa/en/for-students ) as soon as possible so that they can propose acceptable adjustments. The request for adaptation must be submitted in advance (15 days before the exam date) to the lecturer, who will assess the appropriateness of the adjustments, taking into account the teaching objectives.

Teaching tools

Videoprojection.

PC hands-on work with use of the freely available software.

Office hours

See the website of Emilio Tagliavini

See the website of Tomasz Puzyn

See the website of Assimo Maris