18 Integrating QSAR, Read-Across, and Screening Tools …
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In the case of the BCF model, ToxRead also shows graphs with a plot reporting the
BCF values versus the logP (the logarithm of the partition coefficient n-octanol/water)
values of the most similar compounds. In this way, the user may apply a group
approach to derive the BCF value of the target compound.
18.2.4 The ToxWeight Software
VEGAHUB integrates the results of the QSAR models and the read-across assessment, as in ToxRead. This program is called ToxWeight. It works automatically
within the ToxRead model for mutagenicity. In this way, the software provides the
summary of the different QSAR models, which are within VEGA, and in addition,
it integrates the results obtained from the ToxRead read-across for mutagenicity.
Within VEGA, there are four separate QSAR models, and a fifth model integrates
the results of these four models. The integration is done considering the call of the
four models, mutagenic or not, and the reliability of each model as weight for the
integration. The reliability is assessed through the ADI of each model. In the case of
ToxRead, the prediction is done considering the mutagenicity values of the similar
compounds and the SA.
In the present version, ToxWeight does not make a decision in the case of conflicting results coming from ToxRead and VEGA.
18.2.5 The ToxDelta Software
ToxDelta is a separate tool to further explore read-across [17]. ToxDelta identifies
the maximum common substructure between two chemicals, in our case the target
and the source compounds. Then, ToxDelta evaluates the parts in the molecule that
are different in each chemical. These different fragments are compared with libraries
of fragments, for instance mutagenicity.
18.2.6 The JANUS Software
JANUS is a program to prioritize chemical substances considering their environmental, ecotoxicological, and toxicological properties. It is intended to be used to
address chemicals which are persistent, bioaccumulative and toxic (PBT), carcinogenic, mutagenic or reprotoxicants (CMR), and endocrine disruptors (ED).
The output of the program is an ordered table with substances including the reasons
for concern. A score is assigned to each substance, ranging from 0 (not of concern)
to 1. Uncertainty is also indicated. If uncertainty is high, the substance moves toward
the 0.5 value. If multiple factors of concern exist, the substance moves toward 1.
373
In the case of the BCF model, ToxRead also shows graphs with a plot reporting the
BCF values versus the logP (the logarithm of the partition coefficient n-octanol/water)
values of the most similar compounds. In this way, the user may apply a group
approach to derive the BCF value of the target compound.
18.2.4 The ToxWeight Software
VEGAHUB integrates the results of the QSAR models and the read-across assessment, as in ToxRead. This program is called ToxWeight. It works automatically
within the ToxRead model for mutagenicity. In this way, the software provides the
summary of the different QSAR models, which are within VEGA, and in addition,
it integrates the results obtained from the ToxRead read-across for mutagenicity.
Within VEGA, there are four separate QSAR models, and a fifth model integrates
the results of these four models. The integration is done considering the call of the
four models, mutagenic or not, and the reliability of each model as weight for the
integration. The reliability is assessed through the ADI of each model. In the case of
ToxRead, the prediction is done considering the mutagenicity values of the similar
compounds and the SA.
In the present version, ToxWeight does not make a decision in the case of conflicting results coming from ToxRead and VEGA.
18.2.5 The ToxDelta Software
ToxDelta is a separate tool to further explore read-across [17]. ToxDelta identifies
the maximum common substructure between two chemicals, in our case the target
and the source compounds. Then, ToxDelta evaluates the parts in the molecule that
are different in each chemical. These different fragments are compared with libraries
of fragments, for instance mutagenicity.
18.2.6 The JANUS Software
JANUS is a program to prioritize chemical substances considering their environmental, ecotoxicological, and toxicological properties. It is intended to be used to
address chemicals which are persistent, bioaccumulative and toxic (PBT), carcinogenic, mutagenic or reprotoxicants (CMR), and endocrine disruptors (ED).
The output of the program is an ordered table with substances including the reasons
for concern. A score is assigned to each substance, ranging from 0 (not of concern)
to 1. Uncertainty is also indicated. If uncertainty is high, the substance moves toward
the 0.5 value. If multiple factors of concern exist, the substance moves toward 1.