Registration Dossier
Registration Dossier
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EC number: 219-323-5 | CAS number: 2414-98-4
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance decomposes
- Justification for type of information:
- other information are available
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- US EPA KOWWIN
- Adequacy of study:
- weight of evidence
- Study period:
- January 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- The test item "Magnesium ethanolate" decomposes immediatly in contact with water. Therefore the partition coefficient was calculated by EPI Suite 4.11 (KOWWIN v. 1.68).
- Qualifier:
- according to guideline
- Guideline:
- other: Epi Suite Calculation
- Version / remarks:
- EPI Suite 4.11, KOWWIN v1.68
- Principles of method if other than guideline:
- Method: other, calculated with EPI Suite Version 4.11
KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P.
Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations. Users unfamiliar with SMILES notations can consult the document "A Brief Description of SMILES Notation" (accessed by pressing the F1 key or selecting "Help" from the program menu). SMILES can be entered into KOWWIN by several methods. Structures in scientific file formats other than SMILES notations can be imported directly into KOWWIN
The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation. A journal article by Meylan and Howard (1995) describes the program methodology.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Remarks:
- EPI Suite Version 4.11
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -1.01
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR
- Remarks:
- EPI Suite Version 4.11
- Conclusions:
- The calculated value of log Pow is -1.01 at 25°C. However, it is only a theoretical value, because the compound decomposes immediately upon contact with water (see also 5.1.2 Hydrolysis)..
Referenceopen allclose all
Description of key information
In the presence of water, magnesium ethanolate decomposes very rapidly by hydrolysis and ethanol and magnesium hydroxide are formed. See also IUCLID chapter 5.1.2 "Hydrolysis". Hydrolysis rates of >= 99% within 1 minute reaction time are observed. As such, in accordance with REACH Annex XI, 2., the study (required in Annex VII section 7.8) does not need to be conducted, because magnesium ethanolate cannot be dissolved in water or octanol without a chemical reaction happening. However, according to REACH Annex VII section 7.8, logKow of magnesium ethanolate was predicted by QSAR according to EPI Suite 4.11 (KOWWIN v. 1.68). The predicted LogKow is -1.01 at 25°C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -1.01
- at the temperature of:
- 25 °C
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.
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