2 Replies Latest reply on Sep 2, 2020 4:37 PM by 439685

    Prediction confidence range for read-across

    439685 New User

      Dear users of the Toolbox, Dear development team,

       

      I pasted at the end of this message a tb4 document that describes a very fast and very dirty read-across prediction for Skin sensitization (EC3) by using CAS RN 590-86-3 as target chemical. The reliability of the prediction can surely be questioned but it is not what motivates my question. This message is motivated by a lack of understanding about the prediction confidence range that is computed by the Toolbox (v4.3.1 in this case)

       

      The read-across prediction is equal to 30.8 (the mean value of the five EC3 associated with the five closest analogs: 72.1, 50.0, 25.0, 3.787, 3.230). With a 95% level of significance (default value) the left and right endpoints of this prediction are computed as being -60.4 and 122. Given that the standard deviation (unbiased estimation, use of “n-1” at the denominator) of the five EC3 values associated with the five closest neighbors is equal to 30, I expected the endpoints to be equal to:

       

      Left endpoint (95% level) = 30.8 - 1.96*30 =  -28

      Right endpoint (95% level) = 30.8 + 1.96*30 =  89.6

       

      On the other hand, it would seem that values approaching a 99.7% interval are computed instead:

       

      Left endpoint (99.7% level) = 30.8 - 3*30 =  -59.2

      Right endpoint (99.7% level) = 30.8 + 3*30 =  120.8

       

      There is something I do not understand. I had a look at the manual but and pressed F1 but I could not have an insight into this issue.Does anybody have a clearer than mine understanding about the estimation of confidence ranges?

       

      Best wishes and many thanks for reading this message,

      Enrico Mombelli

       

       

      DOCUMENT IN TB4 FORMAT (hopefully it works if pasted in a text file)

       

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                </d5p1:_composition>

                <d5p1:_smiles z:Ref="22" i:nil="true" />

                <d5p1:_data xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Substance.Data" z:Id="118" z:Size="0" />

                <d5p1:_inChi i:nil="true" />

                <d5p1:_names xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.ChemId" z:Id="119">

                  <d6p1:_chemicalName z:Ref="25" i:nil="true" />

                  <d6p1:_iupacName i:nil="true" />

                  <d6p1:_synonims xmlns:d7p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="120" z:Size="6">

                    <d7p1:string z:Id="121">3-METHYL-1-BUTANAL</d7p1:string>

                    <d7p1:string z:Id="122">3-Methylbutanal</d7p1:string>

                    <d7p1:string z:Id="123">3-Methylbutyraldehyde</d7p1:string>

                    <d7p1:string z:Id="124">Butanal, 3-methyl-</d7p1:string>

                    <d7p1:string z:Id="125">Butyraldehyde, 3-methyl-</d7p1:string>

                    <d7p1:string z:Id="126">isovaleraldehyde</d7p1:string>

                  </d6p1:_synonims>

                </d5p1:_names>

                <d5p1:_substanceType>MonoConstituent</d5p1:_substanceType>

              </Chemical>

            </d2p1:TargetChemcial>

            <d2p1:TargetEndpoint xmlns:d4p1="http://schemas.datacontract.org/2004/07/Toolbox.General.EndpointTree" z:Id="127">

              <d4p1:DescriptionOrdered xmlns:d5p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Metadata" z:Id="128">

                <d5p1:_capptionOrder xmlns:d6p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="129" z:Size="4">

                  <d6p1:string z:Ref="36" i:nil="true" />

                  <d6p1:string z:Ref="37" i:nil="true" />

                  <d6p1:string z:Ref="38" i:nil="true" />

                  <d6p1:string z:Ref="39" i:nil="true" />

                </d5p1:_capptionOrder>

                <d5p1:_desription z:Id="130">

                  <d5p1:NumericMetadata i:nil="true" />

                  <d5p1:StringMetadata z:Id="131" z:Size="4">

                    <d5p1:MetaDText z:Id="132">

                      <d5p1:_isArtificial>false</d5p1:_isArtificial>

                      <d5p1:_name z:Ref="52" i:nil="true" />

                      <d5p1:_value z:Ref="53" i:nil="true" />

                    </d5p1:MetaDText>

                    <d5p1:MetaDText z:Id="133">

                      <d5p1:_isArtificial>false</d5p1:_isArtificial>

                      <d5p1:_name z:Ref="49" i:nil="true" />

                      <d5p1:_value z:Id="134">LLNA</d5p1:_value>

                    </d5p1:MetaDText>

                    <d5p1:MetaDText z:Id="135">

                      <d5p1:_isArtificial>false</d5p1:_isArtificial>

                      <d5p1:_name z:Ref="46" i:nil="true" />

                      <d5p1:_value z:Id="136">in Vivo</d5p1:_value>

                    </d5p1:MetaDText>

                    <d5p1:MetaDText z:Id="137">

                      <d5p1:_isArtificial>false</d5p1:_isArtificial>

                      <d5p1:_name z:Ref="43" i:nil="true" />

                      <d5p1:_value z:Ref="44" i:nil="true" />

                    </d5p1:MetaDText>

                  </d5p1:StringMetadata>

                </d5p1:_desription>

              </d4p1:DescriptionOrdered>

              <d4p1:_rigidPathObject z:Id="138">

                <d4p1:_endpointPath xmlns:d6p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="139" z:Size="2">

                  <d6p1:string z:Id="140">Human Health Hazards</d6p1:string>

                  <d6p1:string z:Id="141">Sensitisation</d6p1:string>

                </d4p1:_endpointPath>

              </d4p1:_rigidPathObject>

            </d2p1:TargetEndpoint>

            <d2p1:CreationDescription xmlns:d4p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling" z:Id="142">

              <d4p1:CreationType>CreateFirstState</d4p1:CreationType>

              <d4p1:WorkflowType i:nil="true" />

              <d4p1:_description z:Ref="25" i:nil="true" />

            </d2p1:CreationDescription>

            <d2p1:HistoryItem xmlns:d4p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.History" z:Id="143" i:type="d4p1:EnterGapFillingHistoryItem">

              <d4p1:DataUse xmlns:d5p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.DataFilter" z:Id="144">

                <d5p1:_remainingMetadata xmlns:d6p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="145" z:Size="4">

                  <d6p1:ArrayOfanyType z:Id="146" z:Size="1">

                    <d6p1:anyType z:Id="147" xmlns:d8p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Metadata" i:type="d8p1:MetaDText">

                      <d8p1:_isArtificial>false</d8p1:_isArtificial>

                      <d8p1:_name z:Id="148">Assay</d8p1:_name>

                      <d8p1:_value z:Id="149">LLNA</d8p1:_value>

                    </d6p1:anyType>

                  </d6p1:ArrayOfanyType>

                  <d6p1:ArrayOfanyType z:Id="150" z:Size="1">

                    <d6p1:anyType z:Id="151" xmlns:d8p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Metadata" i:type="d8p1:MetaDText">

                      <d8p1:_isArtificial>false</d8p1:_isArtificial>

                      <d8p1:_name z:Id="152">Organ</d8p1:_name>

                      <d8p1:_value z:Id="153">Skin</d8p1:_value>

                    </d6p1:anyType>

                  </d6p1:ArrayOfanyType>

                  <d6p1:ArrayOfanyType z:Id="154" z:Size="1">

                    <d6p1:anyType z:Id="155" xmlns:d8p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Metadata" i:type="d8p1:MetaDText">

                      <d8p1:_isArtificial>false</d8p1:_isArtificial>

                      <d8p1:_name z:Id="156">Endpoint</d8p1:_name>

                      <d8p1:_value z:Id="157">EC3</d8p1:_value>

                    </d6p1:anyType>

                  </d6p1:ArrayOfanyType>

                  <d6p1:ArrayOfanyType z:Id="158" z:Size="1">

                    <d6p1:anyType z:Id="159" xmlns:d8p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Metadata" i:type="d8p1:MetaDText">

                      <d8p1:_isArtificial>false</d8p1:_isArtificial>

                      <d8p1:_name z:Id="160">Type of method</d8p1:_name>

                      <d8p1:_value z:Id="161">in Vivo</d8p1:_value>

                    </d6p1:anyType>

                  </d6p1:ArrayOfanyType>

                </d5p1:_remainingMetadata>

                <d5p1:_remainingUnits xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Tools" z:Id="162" z:Size="1">

                  <d6p1:SerializableUnitInfo z:Id="163">

                    <d6p1:_transportUnits z:Id="164">Skin sensitization EC3(ratio)^%</d6p1:_transportUnits>

                  </d6p1:SerializableUnitInfo>

                </d5p1:_remainingUnits>

                <d5p1:_removedMetadata xmlns:d6p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="165" z:Size="0" />

                <d5p1:_removedUnits xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Tools" z:Id="166" z:Size="1">

                  <d6p1:SerializableUnitInfo z:Id="167">

                    <d6p1:_transportUnits z:Id="168">Skin sensitisation I (Oasis)^Negative</d6p1:_transportUnits>

                  </d6p1:SerializableUnitInfo>

                </d5p1:_removedUnits>

              </d4p1:DataUse>

            </d2p1:HistoryItem>

            <d2p1:ManuallyRemovedData xmlns:d4p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" i:nil="true" />

            <d2p1:RemainingDataCount>38</d2p1:RemainingDataCount>

            <d2p1:StateOptions xmlns:d4p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.EntryOptions" z:Id="169">

              <d4p1:SessionEntryOptions i:nil="true" />

              <d4p1:_predictionOptions xmlns:d5p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.Options" z:Id="170">

                <d5p1:_changeS9MetabolicActivation>false</d5p1:_changeS9MetabolicActivation>

                <d5p1:approach>ReadAcross</d5p1:approach>

                <d5p1:approachOptions z:Id="171" i:type="d5p1:GFReadAcrossOptions">

                  <d5p1:AggregationType>ArithmeticMean</d5p1:AggregationType>

                  <d5p1:NeighboursCount>5</d5p1:NeighboursCount>

                  <d5p1:IsSimpleReadAcross>false</d5p1:IsSimpleReadAcross>

                </d5p1:approachOptions>

                <d5p1:confidenceLevel>0.95</d5p1:confidenceLevel>

                <d5p1:useTargetData>false</d5p1:useTargetData>

              </d4p1:_predictionOptions>

              <d4p1:_xDescriptors xmlns:d5p1="http://schemas.datacontract.org/2004/07/System" z:Id="172" z:Size="1">

                <d5p1:TupleOfGfDataSourceOptionsDataUseOptionsl_P5plMjy z:Id="173">

                  <d5p1:m_Item1 xmlns:d7p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.Options" z:Id="174">

                    <d7p1:Caption z:Id="175">log Kow</d7p1:Caption>

                    <d7p1:DataOptions z:Id="176">

                      <d7p1:AggregationType>ArithmeticMean</d7p1:AggregationType>

                      <d7p1:WeightedAggregation>false</d7p1:WeightedAggregation>

                      <d7p1:_serUnitInfo xmlns:d9p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Tools" z:Id="177">

                        <d9p1:_transportUnits z:Id="178">Continuous^</d9p1:_transportUnits>

                      </d7p1:_serUnitInfo>

                    </d7p1:DataOptions>

                    <d7p1:SourceGuid>00000000-0000-0000-0000-000000000000</d7p1:SourceGuid>

                    <d7p1:SourceType>Calculator</d7p1:SourceType>

                    <d7p1:SpecificOptions xmlns:d8p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Data" i:nil="true" />

                    <d7p1:SpecificOptionsModule i:nil="true" />

                  </d5p1:m_Item1>

                  <d5p1:m_Item2 xmlns:d7p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.DataFilter" i:nil="true" />

                </d5p1:TupleOfGfDataSourceOptionsDataUseOptionsl_P5plMjy>

              </d4p1:_xDescriptors>

              <d4p1:_yData xmlns:d5p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" i:nil="true" />

              <d4p1:_yDataOptions xmlns:d5p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.Options" z:Id="179">

                <d5p1:AggregationType>ArithmeticMean</d5p1:AggregationType>

                <d5p1:WeightedAggregation>false</d5p1:WeightedAggregation>

                <d5p1:_serUnitInfo xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Tools" z:Id="180">

                  <d6p1:_transportUnits z:Id="181">Skin sensitization EC3(ratio)^%</d6p1:_transportUnits>

                </d5p1:_serUnitInfo>

              </d4p1:_yDataOptions>

            </d2p1:StateOptions>

          </d2p1:PersistedChemList>

          <d2p1:PersistedChemList z:Id="182" i:type="d2p1:GapFillingPersistedList">

            <d2p1:AppliedActions xmlns:d4p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.Server.Persist.Action" z:Id="183" z:Size="1">

              <d4p1:PersistedActoin z:Id="184" i:type="d4p1:PersistAcceptPredictionAction">

                <d4p1:ActionId>1583</d4p1:ActionId>

                <d4p1:PredictedValue xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Data" z:Id="185">

                  <d6p1:_qualifier>None</d6p1:_qualifier>

                  <d6p1:_serUnitInfo xmlns:d7p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Tools" z:Id="186">

                    <d7p1:_transportUnits z:Id="187">Skin sensitization EC3(ratio)^%</d7p1:_transportUnits>

                  </d6p1:_serUnitInfo>

                  <d6p1:_value>30.823368306010927</d6p1:_value>

                </d4p1:PredictedValue>

                <d4p1:Workflow xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Predictions" z:Id="188">

                  <d6p1:_isBatchMode>false</d6p1:_isBatchMode>

                  <d6p1:_workflowInfo z:Ref="25" i:nil="true" />

                  <d6p1:_workflowTitle z:Ref="25" i:nil="true" />

                  <d6p1:_workflowType>Default</d6p1:_workflowType>

                </d4p1:Workflow>

              </d4p1:PersistedActoin>

            </d2p1:AppliedActions>

            <d2p1:ChemicalsCount>33</d2p1:ChemicalsCount>

            <d2p1:ListCaption z:Id="189">Ch: 33| Data: 32 Filter data by test condition - Qualifier = &gt;</d2p1:ListCaption>

            <d2p1:ListCreateProviderType>All</d2p1:ListCreateProviderType>

            <d2p1:ListType z:Id="190">GapFillDataFilter</d2p1:ListType>

            <d2p1:OwnPredictions xmlns:d4p1="http://schemas.datacontract.org/2004/07/System" z:Id="191" z:Size="0" />

            <d2p1:ParentList z:Ref="106" i:nil="true" />

            <d2p1:TargetChemcial z:Id="192">

              <ChemGuid z:Id="193">7f9b9da54ad7ab69ea8cdff62bc84693</ChemGuid>

              <Chemical xmlns:d5p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Substance" z:Id="194">

                <d5p1:ChemicalIDs xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Substance.Id" z:Id="195">

                  <d6p1:_intIds xmlns:d7p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="196" z:Size="1">

                    <d7p1:KeyValueOfstringIntegerIdoVqqOUmt>

                      <d7p1:Key z:Ref="19" i:nil="true" />

                      <d7p1:Value z:Id="197">

                        <d6p1:_name z:Ref="19" i:nil="true" />

                        <d6p1:_value>590863</d6p1:_value>

                      </d7p1:Value>

                    </d7p1:KeyValueOfstringIntegerIdoVqqOUmt>

                  </d6p1:_intIds>

                  <d6p1:_stringIds xmlns:d7p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" i:nil="true" />

                </d5p1:ChemicalIDs>

                <d5p1:_composition xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Substance.Connectivity" z:Id="198">

                  <d6p1:Units i:nil="true" />

                  <d6p1:_degreeOfPuritiMax i:nil="true" />

                  <d6p1:_degreeOfPuritiMin i:nil="true" />

                  <d6p1:TypedUnit i:nil="true" />

                  <d6p1:_components xmlns:d7p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" i:nil="true" />

                </d5p1:_composition>

                <d5p1:_smiles z:Ref="22" i:nil="true" />

                <d5p1:_data xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Substance.Data" z:Id="199" z:Size="0" />

                <d5p1:_inChi i:nil="true" />

                <d5p1:_names xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.ChemId" z:Id="200">

                  <d6p1:_chemicalName z:Ref="25" i:nil="true" />

                  <d6p1:_iupacName i:nil="true" />

                  <d6p1:_synonims xmlns:d7p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="201" z:Size="6">

                    <d7p1:string z:Id="202">3-METHYL-1-BUTANAL</d7p1:string>

                    <d7p1:string z:Id="203">3-Methylbutanal</d7p1:string>

                    <d7p1:string z:Id="204">3-Methylbutyraldehyde</d7p1:string>

                    <d7p1:string z:Id="205">Butanal, 3-methyl-</d7p1:string>

                    <d7p1:string z:Id="206">Butyraldehyde, 3-methyl-</d7p1:string>

                    <d7p1:string z:Id="207">isovaleraldehyde</d7p1:string>

                  </d6p1:_synonims>

                </d5p1:_names>

                <d5p1:_substanceType>MonoConstituent</d5p1:_substanceType>

              </Chemical>

            </d2p1:TargetChemcial>

            <d2p1:TargetEndpoint xmlns:d4p1="http://schemas.datacontract.org/2004/07/Toolbox.General.EndpointTree" z:Ref="127" i:nil="true" />

            <d2p1:CreationDescription xmlns:d4p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling" z:Id="208">

              <d4p1:CreationType>FilterDataByTestCondition</d4p1:CreationType>

              <d4p1:WorkflowType i:nil="true" />

              <d4p1:_description z:Ref="25" i:nil="true" />

            </d2p1:CreationDescription>

            <d2p1:HistoryItem xmlns:d4p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.History" z:Id="209" i:type="d4p1:GFStateFilterByTestConditions">

              <d4p1:Options xmlns:d5p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.DataFilter" z:Id="210">

                <d5p1:_remainingMetadata xmlns:d6p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="211" z:Size="0" />

                <d5p1:_remainingUnits xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Tools" z:Id="212" z:Size="0" />

                <d5p1:_removedMetadata xmlns:d6p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" z:Id="213" z:Size="1">

                  <d6p1:ArrayOfanyType z:Id="214" z:Size="1">

                    <d6p1:anyType z:Id="215" xmlns:d8p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Metadata" i:type="d8p1:MetaDText">

                      <d8p1:_isArtificial>false</d8p1:_isArtificial>

                      <d8p1:_name z:Id="216">Qualifier</d8p1:_name>

                      <d8p1:_value z:Id="217">&gt;</d8p1:_value>

                    </d6p1:anyType>

                  </d6p1:ArrayOfanyType>

                </d5p1:_removedMetadata>

                <d5p1:_removedUnits xmlns:d6p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Tools" z:Id="218" z:Size="0" />

              </d4p1:Options>

            </d2p1:HistoryItem>

            <d2p1:ManuallyRemovedData xmlns:d4p1="http://schemas.microsoft.com/2003/10/Serialization/Arrays" i:nil="true" />

            <d2p1:RemainingDataCount>32</d2p1:RemainingDataCount>

            <d2p1:StateOptions xmlns:d4p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.EntryOptions" z:Id="219">

              <d4p1:SessionEntryOptions i:nil="true" />

              <d4p1:_predictionOptions xmlns:d5p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.Options" z:Id="220">

                <d5p1:_changeS9MetabolicActivation>false</d5p1:_changeS9MetabolicActivation>

                <d5p1:approach>ReadAcross</d5p1:approach>

                <d5p1:approachOptions z:Id="221" i:type="d5p1:GFReadAcrossOptions">

                  <d5p1:AggregationType>ArithmeticMean</d5p1:AggregationType>

                  <d5p1:NeighboursCount>5</d5p1:NeighboursCount>

                  <d5p1:IsSimpleReadAcross>false</d5p1:IsSimpleReadAcross>

                </d5p1:approachOptions>

                <d5p1:confidenceLevel>0.95</d5p1:confidenceLevel>

                <d5p1:useTargetData>false</d5p1:useTargetData>

              </d4p1:_predictionOptions>

              <d4p1:_xDescriptors xmlns:d5p1="http://schemas.datacontract.org/2004/07/System" z:Id="222" z:Size="1">

                <d5p1:TupleOfGfDataSourceOptionsDataUseOptionsl_P5plMjy z:Id="223">

                  <d5p1:m_Item1 xmlns:d7p1="http://schemas.datacontract.org/2004/07/LMC.Toolbox.CS.Declarations.GapFilling.Options" z:Id="224">

                    <d7p1:Caption z:Id="225">log Kow</d7p1:Caption>

                    <d7p1:DataOptions z:Id="226">

                      <d7p1:AggregationType>ArithmeticMean</d7p1:AggregationType>

                      <d7p1:WeightedAggregation>false</d7p1:WeightedAggregation>

                      <d7p1:_serUnitInfo xmlns:d9p1="http://schemas.datacontract.org/2004/07/Toolbox.General.Tools" z:Id="227">

                        <d9p1:_transportUnits z:Id="228">Continuous^</d9p1:_transportUnits>

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        • Re: Prediction confidence range for read-across
          662161 New User

          Dear. Dr. Mombelli,

           

          Please find below the answer of our colleague (Atanas Chapkanov) who is in charge of Toolbox calculations (statistic’s part).

           

          The confidence interval for predictions based on samples coming from distributions with unknown mean and unknown variance is:

          Confidence range.png

          After calculating you will see that:

          EC3min ≈ -60.4

          EC3max ≈ 122.0

           

          The term Tn-1 takes into account the sample size and is important for small samples.

          If sample size goes to infinity Tn-1 ≈ 1.96 as it is in your calculations.

           

          Hope to be of help.

           

          Kind regards,

          Ksenia Gerova

          ----------------------------------------------------------------------------------------

          Ksenia Gerova,

          Research associate, Chemist

          Laboratory of Mathematical Chemistry

          Bourgas "Prof. Assen Zlatarov" University

          "Yakimov" St. #1, 8010 Bourgas

          Bulgaria

          LMC website: http://oasis-lmc.org/