Predicted Transformation Products of 321 Pesticides

DOI10.5281/zenodo.10849343Zenodo10849343MaRDI QIDQ6705683FDOQ6705683

Dataset published at Zenodo repository.

Emma Schymanski, Emma Palm

Publication date: 3 April 2024

Copyright license: Creative Commons Attribution 4.0 International

Description

This dataset contains transformation products predicted for 321 pesticides detected in European and Australian surface and ground waters. All predictions were done using the environmental microbial degradation module of BioTransformer3.0 version 2023-05-23. Five generations of transformation products were predicted. The files in this deposition include:pesticides_compounds.sql contains the all unique compounds and their identifiers (including both precursors and transformation products).pesticides_dead_end_tps.sql contains the IDs of all transformation products for which no further transformation products could be predicted as well as the original precursors.pesticides_input_pesticides.sql contains the IDs of the 321 original pesticides.pesticides_reaction_types.sql contains the unique enzyme biosystem and transformation rules.pesticides_reactions.sql contains the unique combinations of precursor IDs and transformation product IDs.pesticides_routines.sql contains query functions to obtain TPs and precursors as well as full transformation pathways.pesticides.sql is a self-contained file containing all the other files.

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