Predicted Transformation Products of 321 Pesticides

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.本数据集涵盖针对在欧洲与澳大利亚地表及地下水中检出的321种农药所预测得到的转化产物（transformation products）。所有预测均通过BioTransformer3.0 2023-05-23版本的环境微生物降解模块完成，共预测得到5代转化产物。 本存档包含以下文件： pesticides_compounds.sql：存储所有唯一化合物及其标识符（同时涵盖前体物与转化产物）； pesticides_dead_end_tps.sql：存储所有无法进一步生成转化产物的转化产物标识符，以及原始前体物的相关信息； pesticides_input_pesticides.sql：存储该321种原始农药的标识符； pesticides_reaction_types.sql：存储唯一的酶生物系统与转化规则； pesticides_reactions.sql：存储前体物标识符与转化产物标识符的唯一组合对； pesticides_routines.sql：包含用于获取转化产物（TPs）、前体物以及完整转化通路的查询函数； pesticides.sql：为独立完整文件，包含其余所有文件的全部内容。