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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
04 - 07 November 2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Remarks:
The study was conducted according to an internationally recognised method, and under GLP. No deviation was reported. The substance is adequately characterised. Therefore full validation applies.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
13th April 2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
Regulation (EC) No 440/2008
Deviations:
no
Principles of method if other than guideline:
Not applicable
GLP compliance:
yes (incl. QA statement)
Remarks:
Swiss GLP compliance programme (inspected on November 15 and 16, 2011/ signed on May 01, 2012)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
STORAGE CONDITIONS OF TEST MATERIAL
Refrigerator (between 0 and 10 °C under nitrogen)
Analytical method:
high-performance liquid chromatography
Type:
Pow
Partition coefficient:
490
Temp.:
30 °C
pH:
6.5
Key result
Type:
log Pow
Partition coefficient:
2.69
Temp.:
30 °C
pH:
6.5
Details on results:
Partition coefficient of sample:
Mean log10Pow: 2.69
Partition coefficient: 4.90 x 10^2

Preliminary estimate (KowWin)

Approximate Pow: 8.71 x 102

Log10Pow estimate: 2.94

 

Definitive test

Standards

Table 4.7/1: Retention times of standards

 Component  Mean retention time (min)  log Kow
 injection peak (dead time = t0)  2.97  ---
 Anisole  6.06  2.1
 Ethylbenzoate  6.96  2.6
 Toluene  8.00  2.7
 Ethylbenzene  10.12  3.2
 Isopropylbenzene  12.54  3.7
 Biphenyl  13.88  4.0

Log10 Pow = slope x Log10 k + intercept

slope = 3.2820

intercept = 2.0523

correlation coefficient (r) = 0.9909

Table 4.7/2: Partition coefficient of sample

 

 

RT 1

RT 2

RT 3

RT 4

RT 5

Mean RT

STD

 

CV%

 

K

 

Log10K

 

Log10Pow

 

 

(min)

(min)

(min)

(min)

(min)

(min)

(To) Dead time

2.98

2.98

2.98

2.98

2.98

2.98

0.00

0.00%

0.00

-

-

Test substance

7.63

7.66

7.66

7.65

7.66

7.65

0.01

0.17%

1.568

0.195

2.69

 

RT = Retention time

Mean RT = = Mean retention time

STD = standard deviation

CV= coefficient of variation

 

Mean log10Pow: 2.69

Partition coefficient: 4.90 x 102

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 partition coefficient of the test substance was measured under GLP according to the OECD 117/EU A8 guideline, HPLC method.

The system was calibrated with 6 reference substances, between logKow 2.1 and 4, and partition coefficient of the test substance was interpolated from the linear regression.

The partition coefficient (log Pow) of the test substance has been determined to be 2.69 (at 30°C and pH 6.5).

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
March 04 to 17, 2015
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Remarks:
The study was conducted according to an internationally recognised method, but non-GLP. The test substance is not clearly identified (presumed structural formulas with uncertain branches), and no individual accurate quantification was performed (sum of the two converted products, based on DOC). Some experimental details are also missing. Therefore validation applies with restrictions.
Reason / purpose for cross-reference:
reference to other study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
April 13, 2004
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
liquid chromatography
Type:
log Pow
Partition coefficient:
1.7
Temp.:
25 °C
pH:
7
Remarks on result:
other: converted product A
Type:
log Pow
Partition coefficient:
3.2
Temp.:
25 °C
pH:
7
Remarks on result:
other: converted product B

The regression equation was calculated as: logKow= 1.981 x log k + 1.364; r=0.997

(where k is the capacity factor (tR-t0)/t0)

Results for the test item:

 log Kow

 converted product A

 converted product B

 replicate 1

 1.7

 3.2

 replicate 2

 1.7

 3.2

 average

 1.7

 3.2

Detailed retention times tables and chromatograms are available in the experimental report.

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

The partition coefficient of the converted products, obtained from the biodegradation study on the parent substance, was measured (non-GLP) according to the OECD 117 guideline, HPLC method.

The system was calibrated with 6 reference substances, between logKow 0.3 and 4.0, and the partition coefficient of the two constituents was interpolated from the linear regression.

The partition coefficient (log Kow) of the two converted products has been determined to be 1.7 and 3.2 respectively (at 25°C and pH 7.0).

Description of key information

The substance and its two biodegradation products have low potential for bioaccumulation, according to CLP classification criteria for aquatic chronic toxicity (log Kow <4).

Key value for chemical safety assessment

Additional information

A fully reliable experimental study, conducted according to a recognized OECD/EC method and under GLP, is available (Firmenich, 2013). It is considered as a key study with regard to regulatory requirements. However, considering the biodegradation of the substance, the result (log Kow = 2.7) was not considered relevant in actual environmental conditions.

A supporting study (Ceri, 2015) is also presented, conducted non-GLP but also according to the OECD guideline, where the test item was the solution obtained at the end of the biodegradation test (Ceri, 2014). For the two converted products identified, the measured values were 1.7 and 3.2.

As no CSA is required for the current tonnage band, no key data is retained.