That's my issue. I take care of it.

I hope @meier-rene can resolve the issue as it is not obvious at all to me how this would happen. We do have that DTXSID60861331 in our internal production but it is not yet public and certainly is not Acetamiprid. Rene, please let me know whether you can fix it . Thanks

I hope @meier-rene can find the cause but it's worrying that this exists but is not yet in production - it is going to get very confusing if we can access DTXSIDs that are not yet in production via the web services ... we will end up with broken links everywhere and no way to control it?

Because the InChI key resolver at https://actorws.epa.gov is my only source for DTXSID I have to wait until this service is fixed.

The service is back, thank you @ChemConnector. Unfortunately there waits some more work for you. The erroneous record https://massbank.eu/MassBank/RecordDisplay.jsp?id=MSJ01067 contains the InChI key WCXDHFDTOYPNIE-UHFFFAOYSA-N. If I put this in the resolver https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve?identifier=WCXDHFDTOYPNIE-UHFFFAOYSA-N I get DTXSID60861331. This does not resolve to an valid substance https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID60861331. Please have a look into this.

Interesting ... tautomer issue maybe contributing - plus differing stereochem in the InChIKeys?

I am still researching but I think I know what it is and need to check out with the developer. One comment though is that Acetamiprid is explicit stereo (E-form) for the chemicals. See https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID0034300 . I have confirmed this will multiple resources so you may wish to update your structure and associated InChIKey to WCXDHFDTOYPNIE-RIYZIHGNSA-N. This resolves correctly. https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve?identifier=WCXDHFDTOYPNIE-RIYZIHGNSA-N

This is NOT the cause of the error you are seeing for sure. If my hypothesis is correct it's the fact that one of the synonyms for this chemical https://comptox.epa.gov/dashboard/dsstoxdb/results?search=FAIL%20peptide in the synonym table is "FAIL" and I believe that the service is passing a FAIL message and then resolving to this chemical....it matches the IndigoInChIKey here https://actorws.epa.gov/actorws/chemIdentifier/v01/resolve?identifier=WCXDHFDTOYPNIE-UHFFFAOYSA-N. I am off to go prove it...

@meier-rene can you take care of updating the record, or should I add it to my list along with the CASMI and UFZ ones to resolve (hope to do this next week). Just let me know, thanks!

I changed the chemical information for all records of Acetamiprid.

Hi Tony @ChemConnector , came across another case of the same Dashboard issue described by Rene:

Benzoylecgonine's DTXSID does not seem to surface in the Dashboard...

https://comptox.epa.gov/dashboard/dsstoxdb/results?search=DTXSID30859442

...but does exist:

A specific use case which would be affected: if users of RMassBank wanted to manually look up a DTXSID using InChiKey, they must do it via the web service and not via Dashboard MassBank/RMassBank#215

NB: Currently, the Benzoylecgonine that does surface in the Dashboard has specific stereochemistry (whereas in MassBank, no stereochemistry is specified):

I understand what is happening here and causing this issue. The services are hitting the database and retrieving "Level 6" data, that we term as "Incomplete" (non-curated for public release). We have a filter on the dashboard code that does not retrieve Incompletes but this filter was not added to the service. It was developed outside of the core team in order to make it available faster that we would get done otherwise and this filter was missed. It will be added in the a future sprint and fix the issue.

The mismatch did highlight that the structure for the chemical does not match the name since, as was pointed out, the chemical is lacking stereochemistry. It would be best to update the InChIKey and other mappings in MassBank too maybe?

http://comptox-prod.epa.gov/dashboard/dsstoxdb/results?search=DTXSID7046758

OK this is an Eawag record ... Tony and I went thru these and all Eawag substances DO have DTXSIDs and we need to figure out a smart way to upgrade all the Eawag records with stereo-specific information. @meier-rene we will need to discuss this, it's been on my todo list for a while but I will need some time to figure out how best to coordinate upgrading the chemical information with you. Pls put this on hold for the moment as it's not just this one ... maybe we need another issue for that.

So, @ChemConnector has provided me with a list of 390 DTXSIDs that are "Level 6" and thus not public that we should remove from our InChIKey - DTXSID mappings. I will email this to @meier-rene then I think we can close this issue, as the main cause was the incorrect retrieval of Level 6 substances from DSSTox due to an error in the CompTox web services [a fix that needs doing their side].
Updating Eawag records is unrelated to this issue, so not a barrier to closing this and #66 once the incorrectly-mapped DTXSIDs are removed.

via @ChemConnector
Here’s an example service output to look at:
https://actorws.epa.gov/actorws/dsstox/v02/casTable.xml?DTXSID=DTXSID40860448 that has qclevel Incomplete. Hope this helps.

More clarifications via email conversation with @ChemConnector
@meier-rene @adelenelai please take careful note that the numbering is not particularly logical .. we should only be using qcId 1, 2, 4, 5, and 6 (see below).

There are 5 public levels of data:

and the 6th is the "incomplete" level that should not be public but has made it into MassBank via the web services.

The field qcId in the web services is numbered 1-6 but they do not align with the public Levels.
qcId = 3 is the "incomplete" level that should be eliminated.
qcId = 1, 2, 4, 5, 6 are public data and can be included.
Here is the documentation mapping Level to qcId:

<qcDescription>
Level 1: Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers
</qcDescription>
<qcId>1</qcId>
<qcLabel>DSSTox_High</qcLabel>
<qcName>DSSTox_High</qcName>

<qcDescription>
Level 2: Expert curated, unique chemical identifiers confirmed using multiple public sources
</qcDescription>
<qcId>2</qcId>
<qcLabel>DSSTox_Low</qcLabel>
<qcName>DSSTox_Low</qcName>

<qcDescription>
Level 3: Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem
</qcDescription>
<qcId>4</qcId>
<qcLabel>Public_High</qcLabel>
<qcName>Public_High</qcName>

<qcDescription>
Level 4: Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem
</qcDescription>
<qcId>6</qcId>
<qcLabel>Public_Medium</qcLabel>
<qcName>Public_Medium</qcName>

<qcDescription>
Level 5: Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source
</qcDescription>
<qcId>5</qcId>
<qcLabel>Public_Low</qcLabel>
<qcName>Public_Low</qcName>

<qcDescription>Incomplete</qcDescription>
<qcId>3</qcId>
<qcLabel>Incomplete</qcLabel>
<qcName>Incomplete</qcName>

Also to note:
The Incomplete filter on the web service is now in place so any future uses of the service should not pass any unresolvable DTXSIDs through (or InChIKey to DTXSIDs).