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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Reference:
Composition 0
Qualifier:
according to
Guideline:
other: Guidance on information requirements and chemical safety assessment. Chapter R.6: QSARs and grouping of chemicals.
Version / remarks:
May 2008
Deviations:
not applicable
Test material information:
Composition 1
Type:
log Pow
Partition coefficient:
-0.79

Global AD Index

AD index = 1

Explanation: the predicted compound is into the Applicability Domain of the model.

Similar molecules with known experimental value

Similarity index = 0.874

Explanation: only moderately similar compounds with known experimental value in the training set have been found.

Accuracy of prediction for similar molecules

Accuracy index = 0.074

Explanation: accuracy of prediction for similar molecules found in the training set is good.

Concordance for similar molecules

Concordance index = 0.32

Explanation: similar molecules found in the training set have experimental values that agree with the predicted value.

Maximum error of prediction among similar molecules

Max error index = 0.142

Explanation: the maximum error in prediction of similar molecules found in the training set has a low value,

considering the experimental variability.

Conclusions:
Predicted LogPow for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol is -0.79.

Description of key information

Predicted LogPow for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol is -0.79.

Key value for chemical safety assessment

Additional information