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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
08/12/2008 - 08/04/2009
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP compliant, guideline study, experimental study. No restrictions, fully adequate for assessment
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
> 2.4 - < 5.7
Temp.:
23 °C
pH:
6.4
Details on results:
The test item consists of a mixture of constituents with log Pow values ranging from log Pow = 2.4 - 5.7.
15 area-% (HPLC, RI -detection) log Pow = 2.4
85 area-% from log Pow > 3.0 to log Pow = 5.7
Main constituent 1 (15 area-%): log Pow = 2.4
Main constituent 2 (70 area-%): log Pow = 4.9
Main constituent 3 (9 area-%): log Pow = 5.6
Conclusions:
The test item contains a mixture of compounds with log Pow values in the range 2.4 to 5.7.
Executive summary:

The study is GLP compliant and follows a standard guideline, therefore the data is considered reliable. The test item contains a mixture of compounds with log Pow values in the range 2.4 to 5.7.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
06/06/2007 - 16/10/2007
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP compliant, guideline study, available as unpublished report, no restrictions fully adequate for assessment
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
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.2 - 5.2
Temp.:
23 °C
pH:
6.2
Details on results:
The test item first peak had a k' of 2.13. The test item last peak had a k' of 14.94. This equates to a log Kow range of 2.2-5. 7.4% of the test item area had a log Kow <3. 71.2% of the test item area had a log Kow of 3.9.
Conclusions:
The log Kow of 68476-55-1 ranged from 2.2 to 5.2. The main constituent (71.2%) had a log Kow of 3.9.
Executive summary:

This study was conducted to a standard guideline and according to GLP and so is considered fully reliable for use as a key study. The log Kow of 68476-55-1 ranged from 2.2 to 5.2. The main constituent (71.2%) had a log Kow of 3.9.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
23/10/2007 - 04/03/2008
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: GLP compliant,guideline study, available as unpublished report, no restrictions, fully adequate for assessment
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
2.2 - 6.1
Temp.:
23 °C
pH:
6.2
Details on results:
The test item first peak had a k' of 1.75. The test item last peak had a k' of 20.06. This equates to a log Kow range of 2.2-6.1. 23% of the test item area had a log Kow <3. 77% of the test item area had a log Kow of >4.
Conclusions:
The log Kow of 92128-65-9 ranged from 2.2 to 6.1.
Executive summary:

This study was conducted to a standard guideline and according to GLP and so is considered fully reliable for use as a key study. The log Kow of 92128-65-9 ranged from 2.2 to 6.1.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
Episuite and the KOWWIN models are well documented and commonly used QSAR for predicting the partition coefficient of chemicals. Constituents within LOA streams fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Qualifier:
no guideline required
Principles of method if other than guideline:
KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds and gives relevant experimental data, if available. KOWWIN requires only a chemical structure to estimate a log P using an atom/fragment contribution method. The model is based on methodologies laid out in Meylan et al. (1995).
Key result
Type:
log Pow
Partition coefficient:
>= 2.13 - <= 4.66
Remarks on result:
other: Result from QSAR prediciton and relevant experimental values. Range based on the measured constituents in the streams.
Details on results:
Details of the constituents and how their log Kow relate to the bioaccumulation assessment are found in the KOWWIN QMRF/QPRF and the PBT report, respectively (see cross-references).
Conclusions:
Constituents of this category reported a mixture of measured and predicted log Kow values ranging from 2.13 to 4.66.
Executive summary:

The log Kow values of measured constituents (at equal or above 0.1% w/w) of this category have been obtained from the EPISUITE v4.11 KOWWIN (2017) program, which predicts the log Kow values using the methodology described by Meylan et al. (1995) and reports measured values when available. Constituents of this category reported a mixture of measured and predicted log Kow values ranging from 2.13 to 4.66.

Description of key information

Partition coefficient data are available for 3 streams in this category, ranging from 2.2 to 6.1. However, the partition coefficient of the streams' constituents ranged from 2.13 to 4.66.

Key value for chemical safety assessment

Additional information

Data at 20°C from GKA competence centre analytics (2008, 2008 & 2009) are available for three of the streams in this category (64742-49-0: log Kow 2.4 - 5.7, 92128-65-9: log Kow 2.2 - 6.1, 68476 -55 -1: log Kow 2.2 - 5.2). However these data provide an overal view of the possible log Kow range.

This category is well characterised and the constituents present in the streams are well known. The log Kow values of constituents of this category have been obtained from the EPISUITE v4.11 KOWWIN (2017) program, which predicts the log Kow values using the methodology described by Meylan et al. (1995) and reports measured values when available. Measured constituents (at equal or above 0.1% w/w) of this category reported a mixture of measured and predicted log Kow values ranging from 2.13 to 4.66.