A Conceptual Model for the Development of Chemical Materials Based on Green Chemistry and Cheminformatics

Abstract

This study aims to develop a conceptual model for chemical material development based on green chemistry and cheminformatics. The issue addressed in this study concerns the gap between sustainability principles and laboratory practices, where material development often still relies on trial-and-error methods, limited toxicity assessment, and insufficient use of molecular data at the early design stage. This study used an exploratory qualitative approach with a constructivist grounded theory design. Data were collected from 12 to 18 purposively selected participants, including chemistry lecturers, material researchers, laboratory practitioners, curriculum developers, and academics with experience in green chemistry, computational chemistry, material design, or cheminformatics. Data collection involved semi-structured interviews, non-participant observation, documentation, and triangulation. The findings reveal four main themes: sustainability orientation in chemical material design, limitations of conventional laboratory practice, the role of molecular data in material candidate selection, and the need for an integrated conceptual model. The study proposes a model consisting of five components: material need identification, mapping of green chemistry principles, cheminformatics-based analysis, candidate selection, and reflective evaluation. These findings contribute to the development of an integrative framework that connects green chemistry, chemical data intelligence, and sustainable material design. The study implies that chemistry education, laboratory policy, and research practice should strengthen the use of molecular data and sustainability indicators before experimental work begins.