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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
The study was conducted between 22 September 2016 and 31 October 2016.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Lot No.: SC00012329
Aspect: yellow to brownish yellow liquid
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.7% relative peak area
Type:
log Pow
Partition coefficient:
2.6
Temp.:
35 °C
pH:
7
Remarks on result:
other: 7.3% relative peak area
Type:
log Pow
Partition coefficient:
3
Temp.:
35 °C
pH:
7
Remarks on result:
other: 5.9% relative peak area
Type:
log Pow
Partition coefficient:
3.6
Temp.:
35 °C
pH:
7
Remarks on result:
other: 4.3% relative peak area
Type:
log Pow
Partition coefficient:
4
Temp.:
35 °C
pH:
7
Remarks on result:
other: 5.6% relative peak area
Type:
log Pow
Partition coefficient:
4.3
Temp.:
35 °C
pH:
7
Remarks on result:
other: 9.7% relative peak area
Type:
log Pow
Partition coefficient:
4.6
Temp.:
35 °C
pH:
7
Remarks on result:
other: 30.3% relative peak area
Type:
log Pow
Partition coefficient:
4.8
Temp.:
35 °C
pH:
7
Remarks on result:
other: 2.2% relative peak area
Type:
log Pow
Partition coefficient:
4.8
Temp.:
35 °C
pH:
7
Remarks on result:
other: 4.0% relative peak area
Type:
log Pow
Partition coefficient:
5.3
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.5% relative peak area
Type:
log Pow
Partition coefficient:
5.4
Temp.:
35 °C
pH:
7
Remarks on result:
other: 9.1% relative peak area
Type:
log Pow
Partition coefficient:
5.5
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.2% relative peak area
Type:
log Pow
Partition coefficient:
5.7
Temp.:
35 °C
pH:
7
Remarks on result:
other: 4.0% relative peak area
Type:
log Pow
Partition coefficient:
5.9
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.0% relative peak area
Type:
log Pow
Partition coefficient:
6
Temp.:
35 °C
pH:
7
Remarks on result:
other: 2% relative peak area
Type:
log Pow
Partition coefficient:
6.3
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.5% relative peak area
Type:
log Pow
Partition coefficient:
6.4
Temp.:
35 °C
pH:
7
Remarks on result:
other: 3.4% relative peak area
Type:
log Pow
Partition coefficient:
7.2
Temp.:
35 °C
pH:
7
Remarks on result:
other: 1.9% relative peak area
Type:
log Pow
Partition coefficient:
7.6
Temp.:
35 °C
pH:
7
Remarks on result:
other: 3.4% relative peak area
Conclusions:
The chromatograms of Citrathal Concentrate S TW (an UVCB substance) show nineteen peaks with relative peak areas over 1% at average retention times of 3.23 minutes (1.7 % relative peak area), corresponding to a partition coefficient (log value) of 2.0; 3.70 minutes (7.3 % relative peak area) corresponding to a partition coefficient (log value) of 2.6; 4.26 minutes (5.9% relative peak area) corresponding to a partition coefficient (log value) of 3.0; 5.40 minutes (4.3% relative peak area) corresponding to a partition coefficient (log value) of 3.6; 6.38 minutes (5.6% relative peak area) corresponding to a partition coefficient (log value) of 4.0; 7.39 minutes (9.7% relative peak area) corresponding to a partition coefficient (log value) of 4.3; 8.29 minutes (30.3% relative peak area) corresponding to a partition coefficient (log value) of 4.6; 9.18 minutes (2.2% relative peak area) corresponding to a partition coefficient (log value) of 4.8; 9.37 minutes (4.0% relative peak area) corresponding to a partition coefficient (log value) of 4.8; 12.00 minutes (1.5% relative peak area) corresponding to a partition coefficient (log value) of 5.3; 12.86 minutes (9.1% relative peak area) corresponding to a partition coefficient (log value) of 5.4; 13.58 minutes (1.2% relative peak area) corresponding to a partition coefficient (log value) of 5.5; 15.44 minutes (4.0% relative peak area) corresponding to a partition coefficient (log value) of 5.7; 17.86 minutes (1.0% relative peak area) corresponding to a partition coefficient (log value) of 5.9; 19.14 minutes (2.0% relative peak area)corresponding to a partition coefficient (log value) of 6.0; 22.09 minutes (1.5% relative peak area) corresponding to a partition coefficient (log value) of 6.3; 23.65 minutes (3.4% relative peak area) corresponding to a partition coefficient (log value) of 6.4; 39.88 minutes (1.9% relative peak area) corresponding to a partition coefficient (log value) of 7.2 and 53.52 minutes (3.4% relative peak area) corresponding to a partition coefficient (log value) of 7.6.

Therefore:
Partition coefficient n-octanol/water of Citrathal Concentrate S TW: Log Pow = 2.0; 2.6; 3.0; 3.6; 4.0; 4.3; 4.6; 4.8; 4.8; 5.3; 5.4; 5.5; 5.7; 5.9*; 6.0*; 6.3*; 6.4*; 7.2*; 7.6*
* = indicative values, peaks are outside calibration domain.
Executive summary:

The partition coefficient n-octanol/water of Citrathal Concentrate S TW was determined by the Reverse Phase High Performance Liquid Chromatographic Method according to the OECD Guidelines for Testing of Chemicals, Method No. 117. 

The result is:

Partition coefficient n-octanol/water of Citrathal Concentrate S TW: Log Pow = 2.0; 2.6; 3.0; 3.6; 4.0; 4.3; 4.6; 4.8; 4.8; 5.3; 5.4; 5.5; 5.7; 5.9*; 6.0*; 6.3*; 6.4*; 7.2*; 7.6*

* = indicative values, peaks are outside calibration domain.

Description of key information

The log Pow of the substance (an UVCB substance) has been determined using the HPLC method (GLP-compliant study in accordance with OECD 117). The chromatogram of Citrathal Concentrate S TWs showed 19 peaks with relative peak areas over 1%. The Log Kow values range from 2 to 7.6. 

Key value for chemical safety assessment

Additional information

For the purposes of environmental exposure and risk assessment a partition coefficient range derived for the whole substance will be meaningless. Thus data for individual known constituents has been gathered (see supporting studies for assessment entities). Based on this information, the measured values obtained from the determination performed on the whole substance can be tentatively assigned to the following constituent types, although it is recognised that there may be some overlap at the boundaries between the different groups: C10-C12 oxygenated compounds (peaks 1-4, log Kow 2 – 3.6, 19.2% total peak area); C7-C10 hydrocarbons (peaks 5-11, log Kow 4 to 5.4; 62.4% total peak area) and higher MW unknowns (peaks 12-19, Log kow 5.5 to 7.6, 18.4% total peak area). For the purpose of the PBT assessment, peaks with a log Kow of > 4.5 (potentially fulfils the B/vB criteria) make up 65.5% total relative peak area of the tested substance.