From lab to environment: forecasting pharmaceutical impact using in silico and analytical tools

RSC Medicinal Chemistry 2026 Open access

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Authors: Hamza Boucetta, Peije Russell, David Rudd, Manuela Jörg
DOI: 10.1039/d5md01000d
Cited by: 2
References: 76

Abstract

approaches such as quantitative structure-activity relationship (QSAR) modelling, machine learning, and molecular docking, alongside complementary analytical techniques, including high-performance liquid chromatography (HPLC), nuclear magnetic resonance (NMR), liquid chromatography/gas chromatography-mass spectrometry (LC/GC-MS), and ion mobility spectrometry (IMS) for validating predictions and characterising complex environmental samples. Together, these tools offer a proactive framework for integrating environmental risk considerations into the pharmaceutical design and development pipeline.

Fields of Study & Subjects

Pharmaceutical and Antibiotic Environmental Impacts Environmental Toxicology and Ecotoxicology Effects and risks of endocrine disrupting chemicals

Publication details

Journal / source
RSC Medicinal Chemistry
Publisher
Royal Society of Chemistry (RSC)
Volume
17
Issue
2
Pages
768–783
Publication date
1 January 2026
Language
EN