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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Study period:
29-11-2010/17-06-2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Conducted at a GLP accredited laboratory
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
The partition coefficient of the test substance was estimated using calculation method.
GLP compliance:
yes (incl. QA statement)
Type of method:
other: calculation method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
> 10.81
Temp.:
25 °C
Remarks on result:
other: no information on pH reported
Details on results:
The logarithm of the ratio of the solubility of the test compound in n-octanol and water was used to estimate the partition coefficient.
Pow = C n-octanol / C water
Pow = >1,067 mg/mL / 0.000000016658 mg/mL = >6.405 E+10
logPow = >10.81

Initial Method Results:

Methods of quantitation using ion chromatography (IC), gas chromatography with flame ionization detection (GC-FID), high performance liquid chromatography (HPLC), and liquid chromatography mass spectrophotometry (LC-MS/MS) were investigated for their applicability to this study. IC was determined to be inappropriate because organic solvents cannot be injected on IC in the ratio that would be necessary due to the insolubility of HiMo LABS in water. The sensitivity of the GC, HPLC, and LC-MS/MS methods were poor, >600 ppm HiMo LABS, well above the estimated solubility of HiMo LABS in water. Due to the issues described above with developing a method of quantitation for the test substance that is compatible with the matrices expected in the study along with a sufficient detection limit, modeling was used to estimate this physical property.

Conclusions:
Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the partition coefficient was not determined experimentally. The log Pow value of estimation from the calculation method was found to be > 10.81 .
Executive summary:

The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of HiMo LABS was estimated by using three QSAR methods and a calculation method based on the solubility in the two phases. It was not possible to determine the partition coefficient experimentally. The result of calculation method was >10.81.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
29-11-2010 to 17-06-2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Conducted at a GLP accredited laboratory
Justification for type of information:
QSAR prediction
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
The partition coefficient of the test substance was estimated using EPI Suite v4.11 QSAR method.
GLP compliance:
yes (incl. QA statement)
Type of method:
other:
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
10.19
Temp.:
25 °C
Remarks on result:
other: pH value is not available.
Conclusions:
Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, it was not possible to determine the log Pow value experimentally. The log Pow value of EPI Suite v4.11 estimation was 10.19.
Executive summary:

The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of the test substance was estimated by EPI Suite v4.11 QSAR method. The partition coefficient could not determined experimentally. The Pow value of EPI Suite v4.1 estimation was 10.19.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
29-11-2010 to 17-06-2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Conducted at a GLP accredited laboratory
Justification for type of information:
QSAR prediction
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
The partition coefficient of the test substance was estimated using ALOGPS 2.1 QSAR method.
GLP compliance:
yes (incl. QA statement)
Type of method:
other:
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
9.59
Temp.:
25 °C
Remarks on result:
other: pH value is not available.
Conclusions:
Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the partition coefficient could not determined experimentally. The log Pow of ALOGPS estimation was 9.59.
Executive summary:

The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of the test substance was estimated by ALOGPS QSAR method. It was not possible to determine the log Pow value experimentally. The log Pow value of ALOGPS estimation was 9.59.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
29-11-2010/17-06-2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Conducted at a GLP accredited laboratory
Justification for type of information:
QSAR prediction
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
The partition coefficient of the test substance was estimated using SPARC v4.6. QSAR method
GLP compliance:
yes (incl. QA statement)
Type of method:
other:
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
9.83
Temp.:
25 °C
Remarks on result:
other: pH value is not available.
Conclusions:
Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the partition coefficient could not determined experimentally. The log Pow of SPARC estimation was 9.83.
Executive summary:

The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of the test substance was estimated by SPARC v4.6 QSAR method. The partition coefficient could not determined experimentally. The log Pow of SPARC estimation was 9.83.

Description of key information

Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient (Pow) of the test substance was estimated by three quantitative structure activity relationship (QSAR) and one calculation methods. The results of these estimations, expressed as log Pow values, were 10.19 from EPI Suite, 9.59 from ALOGPS, 9.83 from SPARC, and >10.81 from the calculation method.

Key value for chemical safety assessment

Log Kow (Log Pow):
10.19
at the temperature of:
25 °C

Additional information

The purpose of this study was to determine the octanol/water partition coefficient (Pow) by equilibrating the test substance in a two-phase system of octanol and water and analyzing the two phases according to OECD guideline 107. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the octanol/water partition coefficient of the test substance was estimated by three QSAR methods and a calculation method based on the solubility in the two phases. It was not possible to determine the partition coefficient experimentally. The results of these estimations, expressed as log Pow values, were 10.19 from EPI Suite, 9.59 from ALOGPS, 9.83 from SPARC, and >10.81 from the calculation method (Data from Huntsman, 2013 study).