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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
15 November 2017 - 13 December 2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
A study was conducted according to an internationally recognised method, and under GLP. The substance is considered to be adequately characterised. Therefore full validation should apply.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
other: Regulation (EU) No 2016/266 of 7 December 2015, Method A.24 “Partition coefficient(n-octanol/water), high performance liquid chromatography (HPLC) method”.
Version / remarks:
2015/2016
Deviations:
no
Principles of method if other than guideline:
not applicable
GLP compliance:
yes (incl. QA statement)
Remarks:
inspected on 15 and 16 November 2017 / signed on 15 May 2018
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
ca. 2.03
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 1: 13.99%area
Type:
log Pow
Partition coefficient:
ca. 3.96
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 2: 0.23%area
Type:
log Pow
Partition coefficient:
ca. 4.14
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 3: 0.72%area
Type:
log Pow
Partition coefficient:
ca. 4.45
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 4: 0.18%area
Type:
log Pow
Partition coefficient:
ca. 4.77
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 5: 0.06%area
Type:
log Pow
Partition coefficient:
ca. 5.01
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 6: 0.28%area
Type:
log Pow
Partition coefficient:
ca. 5.25
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 7: 0.13%area
Type:
log Pow
Partition coefficient:
ca. 5.33
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 8: 0.13%area
Type:
log Pow
Partition coefficient:
ca. 5.56
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 9: 68.84%area
Type:
log Pow
Partition coefficient:
ca. 5.84
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 10: 0.13%area
Type:
log Pow
Partition coefficient:
ca. 5.98
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 11: 0.73%area
Type:
log Pow
Partition coefficient:
ca. 6.11
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 12: 0.68%area
Type:
log Pow
Partition coefficient:
ca. 6.27
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 13: 0.05%area
Type:
log Pow
Partition coefficient:
ca. 6.39
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 14: 0.09%area
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
25 °C
pH:
5
Remarks on result:
other:
Remarks:
peak 15-28: 13.7%area
Type:
log Pow
Partition coefficient:
<= 4.71
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 1: 96.64%area
Type:
log Pow
Partition coefficient:
ca. 4.95
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 2: 0.06%area
Type:
log Pow
Partition coefficient:
ca. 5.58
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 3: 0.04%area
Type:
log Pow
Partition coefficient:
ca. 5.69
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 4: 0.56%area
Type:
log Pow
Partition coefficient:
ca. 5.86
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 5: 0.07%area
Type:
log Pow
Partition coefficient:
ca. 6.11
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 6: 0.57%area
Type:
log Pow
Partition coefficient:
ca. 6.22
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 7: 0.02%area
Type:
log Pow
Partition coefficient:
ca. 6.4
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 8: 0.35%area
Type:
log Pow
Partition coefficient:
> 6.5
Temp.:
25 °C
pH:
8
Remarks on result:
other:
Remarks:
peak 9-16: 1.68%area

The raw data and results (Retention times, Capacity factors, logk and log Pow of reference items and of each peak of the test item (at pH5 and pH 8) as well as peak areas of test item at pH 5 and pH 8) were reported in the report.

At pH 5, the dead time was 1.261 ± 0.002 minutes, with RSD (relative standard deviation) 0.1 %.

The RSD of the retention times of the reference items laid all below 0.3 %.

Equation of the regression:

log k = 0.2342 * log POW - 0.5593

with a coefficient of determination r2 = 0.9942

At pH 8, the dead time was 1.267 ± 0.001 minutes, with RSD (relative standard deviation) 0.1%.

The RSD of the retention times of the reference items laid all below 0.4 %.

Equation of the regression:

log k = 0.2371 * log POW - 0.5778

with a coefficient of determination r2 = 0.9944

Variations in the retention times of reference items and peaks detected at pH 5 and at pH 8 in the analyses of the test item were small. Therefore a stable configuration of the HPLC-column can be assumed.

The correlation log k / log POW is good: the coefficient of determination r2 was calculated with 0.994 for determinations at both pH values. This was considered as sufficiently high to use the calibration function for the determination of the log POW of the constituents of test item visible by HPLC/UV.

The chromatogram of the test item gave 16 evaluable peaks at pH 8 and 28 evaluable peaks at pH 5, detected by HPLC/UV (254 nm).

The retention time range of these peaks was from the dead time up to more than 45 min.

For comparison: the retention time of DDT, the substance with the highest log POW value available according to the guidelines, is 12.5 min. Therefore no definite log POW value of the test item can be derived.

However, based on peak areas, the results obtained can be summarized as follows:

Results at pH 5 :

  • 13.99 % of the detected peaks elute as an unresolved peak with a retention time range from the dead time up to 3.93 min, corresponding to a log POW range from < 0.3 to 3.78. The peak maximum elutes at 2.30 min, corresponding to a log POW value of 2.03;
  • 72.32 % of the detected peaks elute as 13 distinct peaks in a retention time range from 4.21 min to 12.16 min, corresponding to a log POW range from 3.96 to 6.39;
  • 13.70 % of the detected peaks elute as 14 distinct peaks in a retention time range from 14.93 min to 46.30 min, corresponding to log POW values > 6.5.

Results at pH 8 :

  • 96.64 % of the detected peaks elute as an unresolved peak with a retention time range from the dead time up to 5.66 min, corresponding to a log POW range from < 0.3 to 4.71. The peak maximum elutes at 0.97 min, corresponding to a log POW value < 0.3;
  • 1.67 % of the detected peaks elute as 7 distinct peaks in a retention time range from 6.28 min to 12.28 min, corresponding to a log POW range from 4.95 to 6.40;
  • 1.68 % of the detected peaks elute as 8 distinct peaks in a retention time range from 13.96 min to 47.08 min, corresponding to log POW values > 6.5.

The log POW of the components of Boswellia serrata extract is strongly pH dependent:

At pH 5 the major part (86.31 % rel. areas) of the components has log POW values > 4, while at pH 8 the major part (96.64 % rel. areas) has log POW values < 0.3.

Note that % area is not necessarily correlated to absolute concentration if UV detection is used. Therefore the results obtained by HPLC/UV may not be representative for the exact composition of the test item, but the large log POW range can be regarded as definite.

Executive summary:

The partition coefficients of the constituents of the test substance were measured at two pH values (pH 5 and pH 8) according to the OECD 117/EU A8 guideline, HPC method under GLP. The system was calibrated with eight different reference substances at the both pH values and the results for the sample were calculated from the linear regression (interpolation and extrapolation).

Description of key information

The log POW of the components of Boswellia serrata extract is strongly pH dependent:

At pH 5 the major part (86.31 % rel. areas) of the components has log POW values > 4, while at pH 8 the major part (96.64 % rel. areas) has log POW values < 0.3.

Key value for chemical safety assessment

Additional information

A fully reliable experimental study, conducted according to a recognized OECD/EC method (HPLC) and under GLP, is available. It is considered as a key study.

Using calibration functions log K versus log POW established from the retention time obtained on the reference substances at pH 5 and pH 8, the log POW of the peaks detected on the chromatogram were determined as follows (means of three determinations):

Results at pH 5 :

  • 13.99 % of the detected peaks elute as an unresolved peak with a retention time range from the dead time up to 3.93 min, corresponding to a log POWrange from < 0.3 to 3.78. The peak maximum elutes at 2.30 min, corresponding to a log POWvalue of 2.03;
  • 72.32 % of the detected peaks elute as 13 distinct peaks in a retention time range from 4.21 min to 12.16 min, corresponding to a log POWrange from 3.96 to 6.39;
  • 13.70 % of the detected peaks elute as 14 distinct peaks in a retention time range from 14.93 min to 46.30 min, corresponding to log POWvalues > 6.5.

Results at pH 8 :

  • 96.64 % of the detected peaks elute as an unresolved peak with a retention time range from the dead time up to 5.66 min, corresponding to a log POWrange from < 0.3 to 4.71. The peak maximum elutes at 0.97 min, corresponding to a log POWvalue < 0.3;
  • 1.67 % of the detected peaks elute as 7 distinct peaks in a retention time range from 6.28 min to 12.28 min, corresponding to a log POWrange from 4.95 to 6.40;
  • 1.68 % of the detected peaks elute as 8 distinct peaks in a retention time range from 13.96 min to 47.08 min, corresponding to log POWvalues > 6.5. .Temperature of the column : 25 +/0.5°C.