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:

1. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/de333013-b7be-418d-a28e-6caffb474ff4/structure/dbadaebb-883f-473d-baf7-5e237332a7e9
2. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/fcfdb834-58a5-46d6-919b-8652a01d961d/structure/bbc92cd9-5437-4453-9084-614828185439
3. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/6297644a-fd7b-46c7-95f4-5472cba01c05/structure/e28ffcdb-5bf1-48b3-b372-162d198b845e
4. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/e23934a0-4d42-4051-83fb-59864ff67ca1/structure/90616071-71e6-4bb1-b74c-e98ae67e1002
5. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/35c7c235-13c0-4a32-9974-eebd3cdc25f5/structure/397e09d6-f81e-48e4-a2aa-6ce940e930b4f
6. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/52b823d3-58ab-4882-8797-dfbe657b9d43/structure/4923db52-1ea8-4c58-a7cd-79fc4ba1daff
7. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/3131b1e5-ac02-4f21-aac5-42b41cdd5142/structure/77245652-88ec-4c76-ace6-2c4a0a0397

Changed structures in the Bromoxynil pathway:

1. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/f84708b6-530d-42c9-9062-bdd9c1d83710/structure/f4f9b925-3e12-4e99-863b-87d2d2cf1758

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:

1. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/fd94655d-9102-4890-8a10-474b22ee3b08
2. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/18d41981-b2eb-43a4-a437-08e56a69bf0e

Corrected structures in spike compounds:

1. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/1aca2791-0e6c-4762-8b7a-f75cdb86866b
2. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/cf31da69-c11f-4241-a502-c8aaf7894751
3. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/79401e4a-12fa-4d22-aa93-c62dc779826b
4. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/6240807f-b528-449f-a76d-23d8ab9ae759
5. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/c96f5e3a-2164-4e4b-922c-88adaffa620b
6. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/55bb1e06-d634-4aee-ac51-4db68587070b
7. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/11c13d25-4458-4369-a02e-f1de5dc6440c
8. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/f5433f7f-c12d-4c25-a0d4-74ae08b0c135
9. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/ae84ea93-a3a0-4584-ac9d-4b9ce22073da
10. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/26462461-f728-4ca0-a8d3-41144673b959
11. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/17f6acc9-139f-4e2d-b882-0322d01fac17
12. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/6d870986-e126-46ed-ae43-b63267733ae8
13. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/676199cd-3039-4cc1-9459-20e7511b55fb
14. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/457fba64-b6a6-4931-a83a-a047fa23d50a

Deleted spike compounds (because duplicated after corrections):

1. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/9c66467c-9830-426a-8904-4fa36635dcb8
2. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/d4813cb0-5173-4653-a894-defef88ef09d
3. https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/7d4aa0f1-e04e-4eb9-b203-702741660c1b

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: * https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/scenario/df5a04f6-fd28-44c7-b609-8ea76843da64 * https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/scenario/296e6dd0-5662-42a0-ae6e-5e838d60d34f * https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/scenario/e6e1c88f-2d7f-45a5-8a48-b8dbac3604db

2 reactions were added, and the 2 reactions involving the erroneous molecule were removed. New reactions: * https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/reaction/ed5d6654-f778-49d0-abbb-36f60568bb86 * https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/reaction/948c2543-66b6-48ce-8dee-d479e9d03cae

Deleted compound Triazole alanine (M06) https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/compound/4a23d50e-ceb3-4200-833a-aa1351ec54a4/

Deleted corresponding reactions

• reaction 0001674: https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/reaction/81fba57f-7c72-4041-b824-ae274313fc64
• reaction 0001673: https://envipath.org/package/5882df9c-dae1-4d80-a40e-db4724271456/reaction/333908dc-1cb8-40bf-858f-0af8846b44f8