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EC number: 936-125-0 | CAS number: 1352707-52-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- 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
- Qualifier:
- according to guideline
- 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
- Type:
- log Pow
- Partition coefficient:
- -0.79
- Conclusions:
- Predicted LogPow for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol is -0.79.
Reference
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.
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
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