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#79 Different results between Toxtree 2.5.0 and recent versions

Toxtree 3.1.0
open
Nina Jeliazkova
Plugin: Cramer rules (21)
5
2018-05-05
2013-04-27
Nina Jeliazkova
No

Different results between Toxtree 2.5.0 and recent versions are reported

a) Erucamide (docosenamide) - CAS 112-84-5 - SMILES: O=C(N)CCCCCCCCCCCC=CCCCCCCCC
b) Oleamide (octadecenamide) - CAS 301-02-0 - SMILES: O=C(N)CCCCCCCC=CCCCCCCCC

Toxpredict 2.5.0
Crames Class I - low - and alerts micronucleus are confirmed in Class I

Toxpredict (~2.5.4)
a) Cramer high Class III - At least one positive structural alerts for the micronucleus assay (Class I)
b) Cramer high Class III - At least one positive structural alerts for the micronucleus assay (Class I)

Toxpredict (~2.5.8)
a) Cramer high Class III - Micronucleus: No alerts
b) Cramer high Class III - Micronucleus: No alerts

Toxtree (3.0.0-SNAPSHOT)
a) Cramer high Class III - Micronucleus: No alerts
b) Cramer high Class III - Micronucleus: No alerts

Discussion

  • Nina Jeliazkova

    Nina Jeliazkova - 2013-07-11
    • Group: Toxtree 2.5.0 --> Toxtree 2.6.1
     

  • Nina Jeliazkova

    Nina Jeliazkova - 2015-08-06

    Toxtree 3.0.0 gives "No" to Q30 with O=C1C(OC(C)=O)=C(CCCCCCCCCCCC)C(C2=C1C=CC=C2)=O , was "Yes" with 2.5.4

     

  • Nina Jeliazkova

    Nina Jeliazkova - 2015-08-06
    • Description has changed:

    Diff:

    --- old
+++ new
@@ -13,3 +13,7 @@
 Toxpredict \(~2.5.8\)
 a\) Cramer high Class III - Micronucleus: No alerts
 b\) Cramer high Class III - Micronucleus: No alerts
+
+Toxtree (3.0.0-SNAPSHOT)
+a\) Cramer high Class III - Micronucleus: No alerts
+b\) Cramer high Class III - Micronucleus: No alerts
    • Group: Toxtree 2.6.14-SNAPSHOT --> Toxtree 3.0.0
     

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