= f ( )2

3

4

55

666

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Series of CONGENERIES

8

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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12

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REACH promotes

Innovation ( Article 1 )

All Info should be used

QSAR is mentioned

14

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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