Predicted Transformation Products of 321 Pesticides

<p>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.</p> <p><br>The files in this deposition include:<br><strong>pesticides_compounds.sql</strong> contains the all unique compounds and their identifiers (including both precursors and transformation products).<br><strong>pesticides_dead_end_tps.sql</strong> contains the IDs of all transformation products for which no further transformation products could be predicted as well as the original precursors.<br><strong>pesticides_input_pesticides.sql</strong> contains the IDs of the 321 original pesticides.<br><strong>pesticides_reaction_types.sql</strong> contains the unique enzyme biosystem and transformation rules.<br><strong>pesticides_reactions.sql</strong> contains the unique combinations of precursor IDs and transformation product IDs.<br><strong>pesticides_routines.sql </strong>contains query functions to obtain TPs and precursors as well as full transformation pathways.<br><strong>pesticides.sql</strong> is a self-contained file containing all the other files.</p> <p>&nbsp;</p>