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3240 Views 0 Replies Latest reply: Feb 20, 2012 4:23 PM by Geoffrey Hynes RSS
Geoffrey Hynes New User 48 posts since
Nov 16, 2010
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Feb 20, 2012 4:23 PM

Cramer Toxic hazard Classification (Low or High)

Hi,

 

Question regarding Cramer rules (Original vs With Extensions) with the same substance. The only difference between the entries are the SMILES codes. Which shouldn't make any difference.

 

The substance in question CAS 106-24-1 is currently regarded as a non-cyclic terpene alcohol.

 

However:

In the Cramer (Original) scheme, the substance is Low Class for both substances incorporated into the Toolbox.

The substance in both cases is labelled as a commom terpene.

 

In the Cramer (With Extensions) scheme, the substance is classified as Low Class and also as High Class.

In one assessment it is classed as a commom terpene. In the second example it is classed as "False" for common terpene.

 

I have checked and the rules for both are:

"Is it a common terpene - hydrocarbon,-alcohol, -aldehyde or -carboxylic acid (not a ketone)?"

 

As far as I can detect, the only differences between the Cramer rules within the Toolbox is the increase in the number of nodes and help files (39 nodes and 17 help files vs 44 nodes and 22 help files).

 

For comparison:

Within Tox-Tree, entering both SMILE codes gives Low Class Toxicity Hazard. Although this is also not classied as a common terpene.

 

Thoughts?

 

I have attached a MS Word document with screen shots.

 

Geoff...

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