C9589 - SAFE AND SUSTAINABLE BY DESIGN

Learning outcomes

Students will be able to apply the SSbD methodology to a diversity of cases. 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. Have a thorough understanding of the principles and applications of SSbD methodology; 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

Module 1: Safe and Sustainable by Design (SSbD)

This module is focused on presentation of sustainable development goals, principles of circular chemistry, green engineering, life cycle assessment and the five-step SSbD assessment procedure.

Module 2: Digital methods for developing 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.

Module 3: 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.

Readings/Bibliography

Lecture notes will be available for students.

Module 2, additional bibliography

• 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

Module 3, additional bibliography

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

Teaching methods

The course unit is articulated 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

Each module learning is assessed independently:

• Module (1) To be decided.
• Module (2) 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.
• Module (3) Individual report and presentation on a topic related to the module content or a written test.

The use of Artificial Intelligence is prohibited during assessments. Any use constitutes a violation of academic integrity.

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

ChIRS grades scale goes from 1 to 100, pass grade is 40, and will be translated into ECTS and different University scales. Criteria:

• 40-45 Knowledge on a very limited number of topics covered in the course and analytical ability that emerges only with the help of the instructor, using generally correct language;
• 45-60 Knowledge on a limited number of topics covered in the course and independent analytical ability only on purely executive
  issues, using correct language;
• 60-80 Knowledge on a large number of topics covered in the course, ability to make independent critical analysis choices, mastery of specific terminology;
•  80-100 Essentially comprehensive knowledge on the topics covered in the course, ability to make independent critical analysis and connection choices, full mastery of specific terminology, and ability for argumentation and self-reflection.

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 Assimo Maris

See the website of Alexandra Maria Moita Antunes

See the website of Tomasz Puzyn