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PreprintCC BYChemRxiv

GCI-TPs: Identifying Potentially Hazardous Transformation Products of Global Chemical Inventory Compounds

  • Emma H. Palm1
  • Mikhail Vorobyov2
  • Bashir Mayahi1
  • Hesam Korki1
  • Moustapha Cheikh1
  • Siyang Tian3,4
  • David S. Wishart3,4
  • Emma L. Schymanski1
4 affiliations
  1. 1Luxembourg Centre for Systems Biomedicine (LCSB, University of Luxembourg, 6 avenue du Swing, Belvaux, Luxembourg, 4367
  2. 2Interdisciplinary Centre for Security, Reliability and Trust (SnT, University of Luxembourg, 6, avenue de la Fonte, Esch-sur-Alzette, Luxembourg, 4364
  3. 3Department of Biological Sciences
  4. 4University of Alberta
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Abstract

Environmental contamination from an ever-increasing number of chemicals is a subject of high concern, with over one hundred thousand discrete chemicals listed in a recently compiled open global chemical inventory (GCI). As these compounds enter the environment, they often form transformation products (TPs) which may have persistent, mobile and toxic (PMT) properties. Despite this, less than 1% of compounds have openly available TP information. Although TP prediction can fill some data gaps, the models are prone to combinatorial explosion, and predicted TPs must be prioritized. This study implemented multi-step environmental biotic and novel abiotic TP prediction of the ZeroPM GCI chemicals using BioTransformer 4.0, combined with toxicity and mobility models to prioritize which TPs are potentially persistent, mobile and toxic. The resulting GCI-TPs database, contains over 13 million predicted TPs, including 5481 compounds labeled as potential dead-end compounds (compounds that are not predicted to transform further), of which 478 were predicted to be either PMT or PvM compounds. From this, 38 substructures that can act as flags for potential PMT-TP formation were identified. The dead-end PMT-TPs are available on the NORMAN Suspect List Exchange and through the GCI-TPs website (https://gcitps.lcsb.uni.lu/).

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Cite

BibTeXRIS
BibTeX
@misc{palm2026gcitps,
  title = {{GCI-TPs: Identifying Potentially Hazardous Transformation Products of Global Chemical Inventory Compounds}},
  author = {Emma H. Palm and Mikhail Vorobyov and Bashir Mayahi and Hesam Korki and Moustapha Cheikh and Siyang Tian and David S. Wishart and Emma L. Schymanski},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15005019/v2},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15005019/v2},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - GCI-TPs: Identifying Potentially Hazardous Transformation Products of Global Chemical Inventory Compounds
AU  - Emma H. Palm
AU  - Mikhail Vorobyov
AU  - Bashir Mayahi
AU  - Hesam Korki
AU  - Moustapha Cheikh
AU  - Siyang Tian
AU  - David S. Wishart
AU  - Emma L. Schymanski
PY  - 2026
DA  - 2026/10/07
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15005019/v2
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15005019/v2
AB  - Environmental contamination from an ever-increasing number of chemicals is a subject of high concern, with over one hundred thousand discrete chemicals listed in a recently compiled open global chemical inventory (GCI). As these compounds enter the environment, they often form transformation products (TPs) which may have persistent, mobile and toxic (PMT) properties. Despite this, less than 1% of compounds have openly available TP information. Although TP prediction can fill some data gaps, the models are prone to combinatorial explosion, and predicted TPs must be prioritized. This study implemented multi-step environmental biotic and novel abiotic TP prediction of the ZeroPM GCI chemicals using BioTransformer 4.0, combined with toxicity and mobility models to prioritize which TPs are potentially persistent, mobile and toxic. The resulting GCI-TPs database, contains over 13 million predicted TPs, including 5481 compounds labeled as potential dead-end compounds (compounds that are not predicted to transform further), of which 478 were predicted to be either PMT or PvM compounds. From this, 38 substructures that can act as flags for potential PMT-TP formation were identified. The dead-end PMT-TPs are available on the NORMAN Suspect List Exchange and through the GCI-TPs website (https://gcitps.lcsb.uni.lu/).
ER  -