Toxtree: Toxic Hazard Estimation / Bugs / #33 Cramer rules: Ca salt

#33 Cramer rules: Ca salt

Status: closed-fixed

Owner: Nina Jeliazkova

Labels: Plugin: Cramer rules (21)

Priority: 5

Updated: 2012-03-27

Created: 2010-10-18

Creator: Nina Jeliazkova

Private: No

Molecule

O=C(CC(C(O)=O)C1)[C-](C(CC)=O)C1=O.O=C(CC(C(O)=O)C2)[C-](C(CC)=O)C2=O.[Ca+2]

Toxtree does not recognize the anion
It mistakes this for a Ca salt of a carboxylic acid

Discussion

Nina Jeliazkova - 2010-10-18

ca.png

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Nina Jeliazkova - 2010-10-18

Rendering to be improved

toxtree.png

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Nina Jeliazkova - 2011-07-30

Isn't this the expected behaviour ?

Q4 If the answer is yes, treat as free acid, amine, unsulphonated or unsulphated compound, except for the purposes of Q24 and Q33.

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Nina Jeliazkova - 2011-07-30

status: open --> open-wont-fix
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Nina Jeliazkova - 2012-03-27

status: open-wont-fix --> closed-fixed
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Nina Jeliazkova - 2012-03-27

Toxtree 2.5.4-SNAPSHOT predictions 1N,2N,3Y,4N (4Y for Toxtree 2.5.0)

The change is related to the change in handling the ionic bonds
https://sourceforge.net/tracker/?func=detail&aid=3483935&group_id=152702&atid=785126

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