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Series of CONGENERIES
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Toxicity
MW
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• Discriminant Analysis
• CART
• KNN
• Fuzzy logic
• Multi Variate Analysis (MVA)
• Self Organizing Map (SOM)
• Support Vector Machine (SVM)
f(x)
regressions
x1
x2
classification
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REACH promotes
Innovation ( Article 1 )
All Info should be used
QSAR is mentioned
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TARGET is Environment /
Man
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Seven Reasonsto use
QSAR1. Innovation (also in view of thousands of new data
- ToxCast)
2. Time for experiments3. Occurrence of enough
laboratories/resources4. Costs5. Animals6. Prioritization needs7. Pro-active approach for safer chemicals
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• CMR• PBT• vPvB
There’s a larger agreementon the use of non-animal
values QSAR can be used
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• More requirements compared to prioritization
• Procedure defined• Lack of data accepted presenting
the documentation
Predicted values can be better
than lack of data QSAR can be used
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• Continuous values and categories
• Strict requirements• Use of additional information
(all data): weight of evidence OR key study
QSAR can be used
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PHYSICO-CHEMICAL PROPERTIES have low experimental variability and many data
CHRONIC HUMAN TOXICITY has high variability and low number of data
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On one side we have the starting data
for a certain endpoint, at the basis of the model
On the other side we have a specific use
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