We want to run the QSAR toolbox for the data prediction of one of our substance of interest. the CAS number is 12237-62-6 know as pigment violet 27. the SMILIES that we have come up with structure are as follows but when entered into toolbox it trate as Mixture and does not allowed to predict the data or even search for the correct analgue.
Please suggest us something.
with best regards,
REACH Support, India
In the case of complex substances, such as Pigment violet27, users should analyze their structure, composition, potential to be subjectof hydroxylation, etc, and then each component of the substance could be assessed separately.
The next version of the Toolbox (v 3.0) will give an opportunity to work with multicomponent substances.
Note that users should be verycareful about the SMILES code that could be found in the Internet – in some cases the coded structure could be incorrect or not complete.
You mentionned the next version of the Toolbox. Do you know where it will be effective or where can I find some information about it?
Bérengère de Moucheron
To the best of my knowledge, these are currently dates for new releases.
Version 2.3 - March / April 2012
Version 3.0 - October / November 2012