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EC number: 255-350-9
CAS number: 41395-83-9
For detailed information on the results please refer to the attached
QSAR result. For detailed description of the model and its
applicability, see "Any other information of materials and methods incl.
Log Pow = 7.6 (QSAR, VEGA v1.1.3 - two models: Meylan/Kowwin v1.1.4,
ALogP v1.0.0; SPARC v4.6)
The Log Pow values as estimated by the VEGA/ALogP,
VEGA/Meylan-KOWWIN and SPARC/physico-chemical models are reported in the
following table. The two most similar substances identified by VEGA are
also included (using their CAS number), together with their similarity
degree with the target component, experimental Log Pow values and the
predictions obtained by the QSAR models.
Molecule / CAS
Experimental Log Pow
VEGA / ALogP
VEGA / Meylan-KOWWIN
The applicability domain (AD) evaluation performed by the VEGA
software suggests that the evaluated substance could be out of the
models’ AD. According to the VEGA reports, the result obtained with the
Meylan-KOWWIN model was slightly more reliable.
The result obtained with the SPARC model supports a slightly
higher Log Pow, closer to the estimation obtained by Meylan-KOWWIN.
Currently, there is no universally accepted definition of model domain;
SPARC has been designed and parameterized to be applicable to any
organic chemical structure. The partition coefficient model validation,
performed on a dataset of 698 molecules, proved that the model can be
used to provide reliable estimations.
Considering the obtained results, an average Log Pow value of 7.6
can be considered as a reasonable estimation for the whole substance.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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