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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Remarks:
The experiment was comparable to the guideline, but incomplete. Therefore, validation applies with restrictions.
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
yes
Remarks:
single octanol/water ratio
Type of method:
flask method
Partition coefficient type:
octanol-water
Analytical method:
liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
0.95
Temp.:
20 °C
pH:
2.5
Type:
log Pow
Partition coefficient:
-0.133
Temp.:
20 °C
Remarks on result:
other: log D (pH unspecified)

Partition coefficient of furaneol between water and 1-octanol was determined as 0.74 ±0.02 (20°C, n = 3), so the Log D was −0.133 ±0.009.

When the partition was carried out between 0.1 M phosphate buffer (pH 2.5) and 1-octanol where furaneol was in neutral format, Log P was determined as 0.95 ±0.04 (20°C, n = 3). It should be noted that Log D and Log P may vary according to the conditions under which they were measured and the choices of buffer, pH, and ionic strength etc.

Conclusions:
The substance has low potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).
Executive summary:

The publication describes determination of partition coefficient as preliminary work to other main study. The procedure is similar to the OECD guideline, shake-flask method; however the experiment was incompletely performed, with only one octanol/water ratio.

As the substance is ionisable, testing was performed both with pure water, and with buffer at pH 2.5 to assess the non-ionised form. Assays were conducted at 20°C, with LC analysis.

The log Kow (i.e. non-ionised) was determined to be 0.95; a pH-dependent logD was mesured as -0.133, but the pH of the aqueous pure water phase was not specified.

Description of key information

The substance has low potential for bioaccumulation, according to Regulation (EC) No.1272/2008 (CLP) criteria for classification in aquatic chronic toxicity hazard class (log Kow <4).

It should also be of no concern for PBT assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.95
at the temperature of:
20 °C

Additional information

No fully guideline-compliant study is available. However, a publication was identified including experimental determination of the partition coefficient, performed similarly as described in the flask method. Despite restrictions due to incomplete procedure, it was considered as reliable. Therefore the result is retained as key data.

It should be noted that the logKow value given relates, according to the definition, to the non-ionised form; however, considering a pKa of 8.56, the value of 0.95 is considered as a worst-case for bioaccumulation potential, and relevant for environmental assessment in acidic media only. In neutral or basic media, where under ionised form, a lower value is anticipated.