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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Between 04 June 2009 and 17 August 2009
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 the relevant results.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2009

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Remarks:
Date of inspection: 19/08/2008 Date of Signature: 04/03/2009
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Reference substance name:
Reaction mass of bis(epoxyethyl) benzene and (ethylphenyl) oxirane.
IUPAC Name:
Reaction mass of bis(epoxyethyl) benzene and (ethylphenyl) oxirane.
Constituent 2
Reference substance name:
Reaction mass of 2-(3-ethylphenyl)oxirane and 2,2’-(1,3-phenylene)dioxirane and 2,2'-(1,4-phenylene)dioxirane
EC Number:
935-853-6
IUPAC Name:
Reaction mass of 2-(3-ethylphenyl)oxirane and 2,2’-(1,3-phenylene)dioxirane and 2,2'-(1,4-phenylene)dioxirane
Details on test material:
- Name of test material (as cited in study report): Reaction mass of bis(epoxyethyl) benzene and (ethylphenyl) oxirane
- Substance type: Multiconstituent
- Physical state: clear extremely pale yellow liquid
- Analytical purity: 80 - 95%
- Lot/batch No.: 200901317-17
- Stability under test conditions : undergoes hydrolysis
- Storage condition of test material : approximately 4°C in the dark

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
>= 1.36 - <= 2.68
Temp.:
30 °C
pH:
ca. 7
Details on results:
Results:
Preliminary estimate:
Approximate solubility in n-octanol: >1.00 x 103 g/l
Aproximate solubility in water: <1.50 x 10E-3 g/l
Approximate Pow: >6.69 x 10E5
Log10 Pow: >5.83

Results from definitive test:

Overrall Log Pow range 1.36 to 2.68

Partition coefficient: 22.9 to 475 .

Any other information on results incl. tables

Preliminary Estimate:

The predictions obtained by a fragment constant methodology using the specialised chemical estimation software, KOWWIN, version 1.67, © 2000 US Environmental Protection Agency, were a log10 Pow value of 1.18 for the 2,2’-(phenylene)bis-oxirane components and a log10 Pow value of 2.63 for the 2-(ethylphenyl)-oxirane components, the software being unable to distinguish between structural isomers.

Definitive test:

Calibration:

The retention times of the deadtime and the retention times, capacity factors (k) and log10Powvalues for the reference standards are shown in the following tables:

Table 1.

Dead Time

Retention Time (mins)

Mean Retention Time (mins)

Injection 1

Injection 2

Thiourea

2.219

2.237

2.228

Table 2.

Standard

Retention Time (mins)

Mean Retention Time (mins)

Capacity Factor (k)

Log10Pow

Injection 1

Injection 2

Aniline

3.553

3.553

3.553

0.595

0.9

Benzyl alcohol

4.121

4.118

4.120

0.849

1.1

Benzonitrile

6.265

6.255

6.260

1.810

1.6

Benzene

10.825

10.813

10.819

3.856

2.1

Toluene

17.176

17.156

17.166

6.705

2.7

Naphthalene

24.576

24.543

24.560

10.023

3.6

Partition coefficient sample:

The retention times, capacity factors and log10Powvalues determined for the sample are shown in the following table:

Table 3.

Peak Number

Injection

Retention Time (mins)

Capacity Factor (k)

Log10Pow

Mean
Log10Pow

1

1

5.905

1.650

1.36

1.36

2

5.910

1.653

1.36

2

1

12.738

4.717

2.21

2.21

2

12.763

4.728

2.21

3

1

16.527

6.418

2.68

2.68

2

16.545

6.426

2.68

Overall log10Powrange:       1.36 to 2.68
Partition coefficient:            22.9 to 475

The percentage area normalisation data for the peaks monitored is shown in the following table:

Table 4.

Peak Number

Percentage Area Normalisation (%)

Injection 1

Injection 2

Mean

1

81.7

82.0

81.8

2

3.11

3.01

3.06

3

15.2

15.0

15.1

Discussion:

Substances having a log10 Pow greater than 3 are regarded as having the potential to bioaccumulate in the environment.

In the absence of any dissociating functional groups on the test material, no specific manipulation of the mobile phase pH was necessary to ensure that the test material was in a non-ionised state. Therefore the determination was performed at an approximately neutral pH.

The partition coefficient definitive experimental results, when compared to the computer estimate values, further supported the identities of peak 1 being a combined response for the twobis(epoxyethyl) benzenecomponents (an estimated value of 1.18 versus an experimental value of 1.36) and that peak 2 and peak 3 are the(ethylphenyl) oxiranecomponents (an estimated value of 2.63 versus experimental values of 2.21 and 2.68), although the elution order for these last two components can not be readily predicted.

Conclusion:

The partition coefficient of the test material has been determined to be 22.9 to 475, log10 Pow 1.36 to 2.68. 

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the test material has been determined to be 22.9 to 475, log10 Pow 1.36 to 2.68.
Executive summary:

Method:

The determination was carried out using the HPLC Method, Method A8 Partition Coefficient of CommissionRegulation (EC) No 440/2008 of 30 May 2008.

 

Conclusion:

The partition coefficient of the test material has been determined to be 22.9 to 475, log10 Pow 1.36 to 2.68.