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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
July 1, 2011 - October 21, 2011
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: This study has been performed according to OECD 107 (1995) and EU Method A.8 (2008) and according to GLP principles.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2011
Report date:
2011

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
(1995)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Version / remarks:
(2008)
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
5-(methoxymethyl)furan-2-carbaldehyde
EC Number:
700-511-5
Cas Number:
1917-64-2
Molecular formula:
C7H8O3
IUPAC Name:
5-(methoxymethyl)furan-2-carbaldehyde
Details on test material:
- Name of test material (as cited in study report): MMF
- Description: Clear yellow liquid
- CAS Number: 1917-64-2

Study design

Analytical method:
other: HPLC-UV (see IUCLID Chapter 8)

Results and discussion

Partition coefficientopen allclose all
Type:
Pow
Partition coefficient:
1.7
Temp.:
20 °C
pH:
>= 6.4 - <= 6.6
Type:
log Pow
Partition coefficient:
0.23
Temp.:
20 °C
pH:
>= 6.4 - <= 6.6

Any other information on results incl. tables

- Calculation of the Pow: The Pow of the test substance was calculated to be 1.58 (log Pow 0.20)

- Calculation of the pKa: The following pKa values in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test substance were calculated: 

Acidic

Basic

RCHO

pKa 13.04

ROR

pKa -4.29

- Shake flask method:

Ratio

n-octanol : water

[v:v]

Analysed concentration

Pow

log Pow

pH

n-octanol

[g/L]

water

[g/L]

individual

mean

1:1

0.549

0.331

1.7

1.7

0.22

6.6

0.573

0.346

1.7

0.22

6.6

1:2

0.616

0.382

1.6

1.7

0.21

6.4

0.614

0.362

1.7

0.23

6.4

2:1

0.543

0.309

1.8

1.7

0.24

6.6

0.530

0.310

1.7

0.23

6.6

Mean

1.7

 

0.23

 

Standard deviation

4.9 x 10-2

 

 

 

Ratio

n-octanol : water

[v:v]

Analysed quantity

Recovery

n-octanol

[mg]

water

[mg]

total

[mg]

1:1

3.29

1.99

5.28

97

3.44

2.08

5.51

101

1:2

2.46

3.05

5.52

101

2.46

2.90

5.35

98

2:1

4.34

1.24

5.58

102

4.24

1.24

5.48

101

 

The analysed concentration of the stock solution was 2.72 g/L. Based on this the nominal quantity of the test substance in the test samples was 5.45 mg. The recoveries were determined according to this value.

The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test substance is given as the mean value of all measurements.

No test substance was detected in the pretreated samples from the blank mixture.

Applicant's summary and conclusion

Conclusions:
The shake flask method was applied for the determination of the partition coefficient (Pow) of the substance, in accordance with OECD 107 (1995) and EU Method A.8 (2008) and according to GLP principles. The Pow value of the substance at neutral pH and 20°C was 1.7. It corresponds with a log Pow value of 0.23.