Registration Dossier
Registration Dossier
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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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
