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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
04 September 2018 - 05 November 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
During method development, the test item was found to be insoluble in water, n-octanol, the typical HPLC solvents, methanol, acetonitrile, tetrahydrofuran, and dichloromethane and hexane.
Therefore, the partition coefficient (Pow) of the test item was predicted using the computerbased prediction software, KOWWIN, v1.68 (September 2010), © 2000. U.S. Environmental Protection Agency
Qualifier:
according to guideline
Guideline:
other: KOWWIN, v1.68
GLP compliance:
yes (incl. QA statement)
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
6.73
Remarks on result:
other: Magnesium hydroxide stearate component
Key result
Type:
log Pow
Partition coefficient:
7.48
Remarks on result:
other: Aluminium hydroxide stearate component.
Conclusions:
Using KOWWIN v1.68, the log10 partition coefficient (log10 Pow) of the test item was predicted to be 6.73 for the Magnesium hydroxide stearate component and 7.48 for the Aluminium hydroxide stearate component.
Executive summary:

Testing according to the shake-flask method and HPLC-Method of Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Methods 107 and/or 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004 was considered to be non-feasible because during method development, the test item was found to be insoluble in water, n-octanol, the typical HPLC solvents, methanol, acetonitrile, tetrahydrofuran, and dichloromethane and hexane.

Therefore, the partition coefficient (Pow) of the test item was predicted using the computerbased prediction software, KOWWIN, v1.68 (September 2010), © 2000. U.S. Environmental Protection Agency.

Using KOWWIN v1.68, the log10 partition coefficient (log10 Pow) of the test item was predicted to be 6.73 for the Magnesium hydroxide stearate component and 7.48 for the Aluminium hydroxide stearate component.

Description of key information

Testing according to the shake-flask method and HPLC-Method of Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Methods 107 and/or 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004 was considered to be non-feasible because during method development, the test item was found to be insoluble in water, n-octanol, the typical HPLC solvents, methanol, acetonitrile, tetrahydrofuran, and dichloromethane and hexane.

Therefore, the partition coefficient (Pow) of the test item was predicted using the computerbased prediction software, KOWWIN, v1.68 (September 2010), © 2000. U.S. Environmental Protection Agency.

Using KOWWIN v1.68, the log10 partition coefficient (log10 Pow) of the test item was predicted to be 6.73 for the Magnesium hydroxide stearate component and 7.48 for the Aluminium hydroxide stearate component.

Key value for chemical safety assessment

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