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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:
2012-11-09 to 2013-01-17
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study performed according to GLP requirements. No deviations was issued.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
4.82 - 5.85
Temp.:
25 °C
pH:
5
Type:
log Pow
Partition coefficient:
4.83 - 5.89
Temp.:
25 °C
pH:
7
Type:
log Pow
Partition coefficient:
4.83 - 5.88
Temp.:
25 °C
pH:
9
Details on results:
For each Test Item Replicate Solution, two components were observed.

The capacity factor for each reference compound was calculated as follows:

Where k’ = capacity factor and is defined as

(tr-t0)/t0

Where tr = retention time of reference compound (min)

t0 = dead time of column (retention time of formamide, min)

Log10 k’ was then calculated for each reference compound.

Following chromatography, a correlation graph was produced for the reference standard mix by plotting Log10 k’ value versus Log10 Pow value, for each compound. Literature Log10 Pow values were obtained from OECD Guideline 121.

A Log10 Pow value for each component of the test item was then extrapolated from the correlation graph of the reference standard mix run immediately adjacent to it.

The following correlation coefficients were obtained for each graph as follows:

Mixed Test Item Solution Replicate A at pH 5: 0.9928

Mixed Test Item Solution Replicate B at pH 5: 0.9928

Mixed Test Item Solution Replicate A at pH 7: 0.9938

Mixed Test Item Solution Replicate B at pH 7: 0.9941

Mixed Test Item Solution Replicate A at pH 9: 0.9934

Mixed Test Item Solution Replicate B at pH 9: 0.9931

Conclusions:
The partition coefficient of duplicate determinations of Reaction Mass of Decylacrylate and Octylacrylate (SR484), at pH 5, 7 and 9, were successfully determined as follows:
Log10 Pow (pH 5) = 4.82 (Component A)
= 5.85 (Component B)
Log10 Pow (pH 7) = 4.83 (Component A)
= 5.89 (Component B)
Log10 Pow (pH 9) = 4.83 (Component A)
= 5.88 (Component B)
Executive summary:

Arkema France has requested that Charles River undertake physical-chemical testing of Reaction Mass of Decylacrylate and Octylacrylate (SR484) for partition of coefficient to comply with International Regulations.

Samples were maintained at a temperature of 25 ± 1°C during analysis.

This study meets the requirements of the OECD Guidelines for the testing of chemicals and OECD 117 (Partition Coefficient).

A summary of the study findings is presented below:

The mean determined partition coefficient for SR484 was determined at pH 5, 7 and 9 as follows:

Log10 Pow (pH 5) = 4.82 (Component A)

= 5.85 (Component B)

Log10 Pow (pH 7) = 4.83 (Component A)

= 5.89 (Component B)

Log10 Pow (pH 9) = 4.83 (Component A)

= 5.88 (Component B)

Description of key information

The partition coefficient of duplicate determinations of Reaction Mass of Decylacrylate and Octylacrylate, at pH 5, 7 and 9, were successfully determined according to OECD 117 guideline. The results obtained are:
Log10 Pow (pH 5) = 4.82 (Component A)
= 5.85 (Component B)
Log10 Pow (pH 7) = 4.83 (Component A)
= 5.89 (Component B)
Log10 Pow (pH 9) = 4.83 (Component A)
= 5.88 (Component B)

Key value for chemical safety assessment

Log Kow (Log Pow):
5.89
at the temperature of:
25 °C

Additional information

To appraise the octanol/water partition coefficient of a complex reaction product (Reaction mass of Decylacrylate and Octylacrylate), this endpoint was experimentally measured in accordance with OECD testing 117 guideline and GLP requirements.

At each pH value, two components were observed. The n-octanol/water partition coefficient values obtained at different pH values for each component are quite close. The worse-case log values of n-octanol/water partition coefficient are 4.83 for the first and 5.89 for the second component.

Among the two components, the highest log value of n-octanol/water partition coefficient (5.89) was used for chemical safety assessment (CSA). This value is considered as a worst-case value, increase of n-octanol/water partition coefficient value leading to a significant increase of Predicted Environmental Concentration in sediments and soil.

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