Registration Dossier
Registration Dossier
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EC number: 946-400-7 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 6 FEB 2023
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EpiSuite v4.11, OECD QSAR Toolbox v4.5
2. MODEL (incl. version number)
KOWWIN v1.69
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
OCC(O)C(O)C(O)C1O[Mn]2(OC(=O)C1O)O[Mn]1(OC(C(O)C(O)C(O)CO)C(O)C(=O)O1)O2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to attached QMRF
5. APPLICABILITY DOMAIN
Please refer to attached QPRF - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EpiSuite v4.11, OECD QSAR Toolbox v4.5
- Model(s) used: KOWWIN v1.69
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - Type of method:
- calculation method (fragments)
- Specific details on test material used for the study:
- O=C1C(O)C(C(O)C(O)C(O)CO)O[Mn]2(O[Mn]3(OC(=O)C(O)C(C(O)C(O)C(O)CO)O3)O2)O1
- Type:
- log Pow
- Partition coefficient:
- -15.5
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not specified, assumed to be neutral
- Conclusions:
- A logKow of -15.5 was calculated for manganese glucoheptonate by the QSAR tool KOWWIN v1.69 (US EPA, 2017).
- Executive summary:
LogKow was calculated for manganese glucoheptonate usin KOWWIN v1.69, which is implemented in the tool EpiSuite v4.11 (US EPA, 2017). A logKow of -15.5 was calculated for manganese glucoheptonate.
Reference
Description of key information
LogKow was calculated for manganese glucoheptonate using KOWWIN v1.69, which is implemented in the tool EpiSuite v4.11 (US EPA, 2012). A logKow of -15.5 was calculated for manganese glucoheptonate.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -15.5
- at the temperature of:
- 25 °C
Additional information
Waiver for experimental study
In accordance with column 2 of REACH Annex VII, information requirement 7.8, and section 2 of REACH Annex XI, the test cannot be performed as the substance does not dissolve in n-octanol. Only a general prediction can be made: as the substance is very soluble in water but not in n-octanol, the logPow is < 0.
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