The following structures were corrected in November 2022:
We identified some errors in compound structures within the EAWAG-SOIL package, specifically concerning the Mandipropamid and Bromoxynil pathways. As part of our corrective measures, the following changes were made:
Changed structures in Mandipropamid pathway:
Changed structures in the Bromoxynil pathway:
We analysed the EAWAG-SOIL package using RDKit to detect any potential problematic structures. Most of the identified structures had an incorrect valence count, and they were majorly 14-C labeled spike compounds. We have made the following changes:
Corrected structure in pesticide TPs TR-11 and UN-2 in the Oryzalin pathway:
Corrected structures in spike compounds:
Deleted spike compounds (because duplicated after corrections):
The structure of triazole alanine in the Triadimenol pathway was missing a carbon atom. The correct Triazole alanine already existed in the SOIL package and replaces the erroneous “Triazole alanine (M06)”. Link to the correct structure: https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/3c46d9ec-8062-4a0c-95cf-b720b6828c8d/
3 corresponding related scenarios were transferred to Triazole alanine:
2 reactions were added, and the 2 reactions involving the erroneous molecule were removed. New reactions:
Deleted compound Triazole alanine (M06) https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/4a23d50e-ceb3-4200-833a-aa1351ec54a4/
Deleted corresponding reactions