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Current Topics in Medicinal Chemistry

Author(s): Iker Montes-Bageneta, Urtzi Akesolo, Sara López, Maria Merino, Eneritz Anakabe and Sonia Arrasate*

DOI: 10.2174/1568026620666200211110043

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Pollutants in Organic Chemistry and Medicinal Chemistry Education Laboratory. Experimental and Machine Learning Studies

Page: [720 - 730] Pages: 11

  • * (Excluding Mailing and Handling)

Abstract

Aims: Computational modelling may help us to detect the more important factors governing this process in order to optimize it.

Background: The generation of hazardous organic waste in teaching and research laboratories poses a big problem that universities have to manage.

Methods: In this work, we report on the experimental measurement of waste generation on the chemical education laboratories within our department. We measured the waste generated in the teaching laboratories of the Organic Chemistry Department II (UPV/EHU), in the second semester of the 2017/2018 academic year. Likewise, to know the anthropogenic and social factors related to the generation of waste, a questionnaire has been utilized. We focused on all students of Experimentation in Organic Chemistry (EOC) and Organic Chemistry II (OC2) subjects. It helped us to know their prior knowledge about waste, awareness of the problem of separate organic waste and the correct use of the containers. These results, together with the volumetric data, have been analyzed with statistical analysis software. We obtained two Perturbation-Theory Machine Learning (PTML) models including chemical, operational, and academic factors. The dataset analyzed included 6050 cases of laboratory practices vs. practices of reference.

Results: These models predict the values of acetone waste with R2 = 0.88 and non-halogenated waste with R2 = 0.91.

Conclusion: This work opens a new gate to the implementation of more sustainable techniques and a circular economy with the aim of improving the quality of university education processes.

Keywords: Chemical education research, Graduate Education / Research, Chemoinformatics, Environmental chemistry, Organic chemistry, Pollutant.

Graphical Abstract

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