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EC number: 939-875-7
CAS number: -
ACD/Percepta micronucleus in vivo rodent prediction for
to be undefined. In fact, the prediction is borderline reliable, being
the reliability index equal to 0.40.
Together with the prediction, Percepta displays up to 5 most
structurally similar structures from the training set along with
experimental micronucleus in vivo rodent results for the corresponding
compounds. The structural similarity is evaluated by a fragmental
approach. The information on the structurally similar compounds in the
training set is used to further assess the reliability of the
prediction, since it illustrates how the test compound, i.e.
represented in the training set. This analysis can also help to better
understand the reliability index value.
The five most similar structures from the training set were identified
along with their micronucleus in vivo rodent data, as illustrated in
below. It has to be noted that they exhibit moderate similarity, with a
similarity index lower than 0.7.
Bisphenol A diglycidyl
Leadscope Model Applier
Leadscope FDA Model Applier predicted
negative, being the positive prediction probability equal to 0.12 and
therefore under 0.5. The reliability of the
prediction is evaluated by two parameters:
Model Fragment Count. Parameter used to verify that the test compound
contains a significant
number of fragments that are present in the prediction model. The
prediction is reliable if at least one
model fragment is present in the test compound.
30% Similarity Training Neighbours Count. Number of compound
structurally similar to the test
compound In the case of
fragments were found, and
only one similar structure was identified in the training set as analog
1,2-diphenylbutane-1,4-diol. The similar training structure, i.e.
Bisoprolol, is characterized by a little
experimental data is
consistent with the prediction, being negative. Thus it was concluded
(benzyloxy)ethoxy)phenyl)-1,2-diphenylbutane-1,4-diol is predicted
negative but the prediction has little
reliability, since only one training structure was identified as similar
1,2-diphenylbutane-1,4-diol and its similarity is little.
Toxtree predicts the positive or negative to micronucleus in vivo rodent
according to decision rules based on
the identification of Structural Alerts (SA) for to micronucleus in vivo
rodent, i.e. molecular functional
groups or substructures known to be linked to the mutagenicity activity
of chemicals. As one or more SAs
embedded in a molecular structure are recognised, the system flags the
potential mutagenicity of the
chemical. Toxtree identified in
Hacceptor-path3-Hacceptor micronucleous structural alert, leading to the
conclusion that it is positive to
micronucleus in vivo roden. The Hacceptor-path3-Hacceptor alert explores
the possibility that a chemical
interacts with DNA and/or proteins via non-covalent binding, such as DNA
intercalation or groove-binding
(Snyder et al. 2006. Mutat. Res. 609, 47-59). Among the descriptors
potentially accounting for non-covalent
interactions, the present molecular framework representing two bonded
atoms connecting two H bond
acceptors (calculated with software Leadscope Enteprise 2.4.15-6)
resulted in an increased
sensitivity/specificity for what concerns the Micronucleus training set.
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