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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:
testing was conducted between the 3rd April and the 15th April 2013.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of relevant results.
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)
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
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 7.11
Temp.:
40 °C
Remarks on result:
other: no pH value recorded
Details on results:
Based on injections of the 1-phenylnonane reference standard (log POW = 7.11) and the test substance, it appears that all five of the test substance peaks eluted after this reference standard. Therefore, the log POW of CAS# 1365345-64-7 was greater than 7.11.

Results and discussion:

The three 1.01 mg/mL test substance solutions were sequentially injected. The test substance eluted on the ELSD as six peaks in each test substance sample with the exception of the first sample. The first peak was not visible in the first test substance sample. Therefore this peak was probably a result of injection carryover and was not used in the determination of the log POW of the test substance. Prior to the injections of the test substance solutions, a 1:1 ACN: THF solvent blank was injected to identify any solvent background peaks. Two peaks at approximately 1.07 and 1.46 minutes, respectively, were present in both the 1:1 ACN: THF solvent blank and test substance chromatograms under UV conditions at 220 nm. In the test substance chromatograms these peaks appeared significantly larger. However, due to the high concentration of the test substance solutions the increase in the size of these peaks is probably the result of enhancement. Therefore, these peaks are not suspected to be components of the test substance.

At the Sponsor’s request, an additional experimental trial was performed on the test substance to determine if the test substance is non-bioaccumulative, which is defined by the EPA as a test material with a log POW of less than 3 or greater than 7 using the OECD 117 and OECD 107 test methods (6). Based on correspondence with the Sponsor, 1-phenylnonane was chosen as the reference standard used to determine if a majority of the test substance peaks had a log POW greater than 7.00 based on retention time. Based

on retention time, it appears that all five of the test substance peaks eluted after this reference standard. Therefore, the log POW of CAS# 1365345-64-7 was greater than 7.11.

Under the chromatographic conditions specified, CAS# 1365345-64-7 eluted as five peaks on the ELSD. The mean offset adjusted log POW and percent area for each of the five peaks are located in the following table:

Peak number  Mean offset adjusted log Pow  Mean % area
 1   > 6.50 (9.18)  0.480
 2*   > 6.50   1.l6
 3*   > 6.50   23.2
 4*   > 6.50   13.5
 5* > 6.50   61.5

The value in parentheses was extrapolated. The peak eluted prior to the gradient portion of the analytical method.

*These peaks were forced off the column with a gradient therefore an extrapolated value cannot be determined.

Conclusions:
Based on injections of the 1-phenylnonane reference standard (log POW = 7.11) and the test substance, it appears that all five of the test substance peaks eluted after this reference standard. Therefore, the log POW of CAS# 1365345-64-7 was considered to be greater than 7.11.
Executive summary:

SUMMARY:

Under the chromatographic conditions specified, CAS# 1365345-64-7 eluted as five peaks on the Evaporative Light Scattering Detector (ELSD). The log POW of the five peaks ranged from greater than 6.50 (9.18 extrapolated) to greater than 6.50. In a subsequent experiment, a reference standard, 1-phenylnonane (log POW = 7.11) was analyzed along with a test substance sample. All five of the test substance peaks eluted after the 1-phenylnonane reference standard. Therefore, the log POW of CAS# 1365345-64-7 was greater than 7.11.

Description of key information

Based on injections of the 1-phenylnonane reference standard (log POW = 7.11) and the test substance, it appears that all five of the test substance peaks eluted after this reference standard. Therefore, the log POW of CAS# 1365345-64-7 was considered to be greater than 7.11.

Key value for chemical safety assessment

Log Kow (Log Pow):
7.11
at the temperature of:
40 °C

Additional information

Under the chromatographic conditions specified, CAS# 1365345-64-7 eluted as five peaks on the Evaporative Light Scattering Detector (ELSD). The log POW of the five peaks ranged from greater than 6.50 (9.18 extrapolated) to greater than 6.50. In a subsequent experiment, a reference standard, 1-phenylnonane (log POW = 7.11) was analyzed along with a test substance sample. All five of the test substance peaks eluted after the 1-phenylnonane reference standard. Therefore, the log POW of CAS# 1365345-64-7 was greater than 7.11.