Hello All,

In an exercise to reproduce an ECOSAR model, I've found the current
implementation of XLogP (CDK ) performs a bit different compared to KOWWIN
[1].

http://tinyurl.com/xlogp-kowwin

This makes hard to reproduce the ECOSAR model, since it depends on LogP.
Also, LogP is an important parameter in many toxicity prediction models.

This is why, I think it is an opportunity for everybody within OpenTox (and
outside) to create a better LogP prediction model from a dataset, which has
been recently made available to OpenTox . Models would be built preferably
via OpenTox API , but not necessary (in that case we could consider wrapping
the models into OpenTox API later) .

Models can be then validated by OpenTox validation service at ALU-Freiburg
and best one(s) selected.

The dataset is available via OpenTox dataset service (several formats via
HTTP Accept:mime-type header  )

http://apps.ideaconsult.net:8080/ambit2/dataset/181563
http://apps.ideaconsult.net:8080/ambit2/dataset/181563

(minimal) metadata
http://apps.ideaconsult.net:8080/ambit2/dataset/181563/metadata

The target feature (experimental LogKow value) is at
http://apps.ideaconsult.net:8080/ambit2/feature/430867 )

Would be nice to have a validated OpenTox LogP model (or more than one!) .

Best regards,
Nina

[1] http://www.epa.gov/opptintr/exposure/pubs/episuite.htm