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

Prediction confidence range for read-across

439685 Sep 2, 2020 3:14 PM

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

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</d4p1:PersistedActoin>

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

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

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

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

</d7p1:_serUnitInfo>

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</d5p1:_serUnitInfo>

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</d2p1:PersistedChemList>

</PersistChemLists>

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<Name z:Id="237">Aquatic ECETOC</Name>

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<Name z:Id="240">Cell Transformation Assay ISSCTA</Name>

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<Name z:Id="243">ECOTOX</Name>

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<IsInventory>false</IsInventory>

<Name z:Id="246">pKa OASIS</Name>

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</Version>

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<Name z:Id="252">Bioaccumulation Canada</Name>

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<Name z:Id="279">GSH Experimental RC50</Name>

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Re: Prediction confidence range for read-across

662161 Sep 2, 2020 4:30 PM (in response to 439685)

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:

After calculating you will see that:
EC3_min ≈ -60.4
EC3_max ≈ 122.0

The term T_n-1 takes into account the sample size and is important for small samples.
If sample size goes to infinity T_n-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/
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- Re: Prediction confidence range for read-across
  
  439685 Sep 2, 2020 4:37 PM (in response to 662161)
  
  Thank you very much Atanas and Ksenia for your very rapid and precise answer
  
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Prediction confidence range for read-across

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