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EC number: 202-443-7
CAS number: 95-71-6
The uncertainty of the prediction (OECD principle 4)
The training set is assembled from different sources, but the previous
successful modelling (ref 1,2) supports the consistency of the present
model. While the blood-brain barrier penetration is in principle
relatively simple to measure, in rats for instance, it requires the
sacrifice of the rat, therefore, reliable and large data-series are not
common. Due to the complexity of the mechanism, the modelling has been
relatively limited. While the size of the dataset is moderate, the
endpoint values are very well distributed (roughly equal positive and
negative logP values), the statistical quality (RMS, correlation
coefficients etc.) of the model supports reliable predictions within the
margins of the experimental error. The similarity of the analogues to
the studied molecule supports prediction consistency. All similar
compounds have been evaluated correctly within the model, also adding to
Considering the dataset, model statistical quality and prediction
reliability, a reliability score (Klimisch score) “2” could be assigned
to the present prediction.
The prediction reliability in terms of classification is estimated as 78
Based on a QSAR calculation, methylhydroquinone is able to penetrate the
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