Registration Dossier

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018

Materials and methods

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

Test material

Constituent 1
Chemical structure
Reference substance name:
Terephthalaldehyde
EC Number:
210-784-8
EC Name:
Terephthalaldehyde
Cas Number:
623-27-8
Molecular formula:
C8H6O2
IUPAC Name:
benzene-1,4-dicarbaldehyde
Test material form:
solid: particulate/powder
Specific details on test material used for the study:
Batch (Lot) Number: 180401
Expiry date: 01 April 2020 (retest date)
Physical Description: Light yellow powder
Purity/Composition: 99.6%
Storage Conditions: At room temperature

Study design

Analytical method:
other: ultra performance liquid chromatographic method with spectrophotometric detection

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
Pow
Partition coefficient:
ca. 11
Temp.:
20.1 °C
pH:
> 6.6 - <= 6.8
Key result
Type:
log Pow
Partition coefficient:
ca. 1
Temp.:
20.1 °C
pH:
>= 6.6 - <= 6.8

Any other information on results incl. tables

PowCalculation

The Powof the test item was calculated to be 7.9(log Pow0.9) using the Rekker calculation method.

pKaValues

The pKavalues in the logarithm range of 1 - 14 for acidic and basic groups in the molecular structure of the test item were calculated using the Perrin calculation method. The results are given inTable 7.

Table 7          
pKa Values of the Test Item

Acidic

Basic

ARCHO

pKa13.46

none

 Shake Flask Method

The results of the shake flask method are given inTable 8andTable 9.

The analyzed concentration of the stock solution was 0.77 g/L. Based on this the nominal quantity of the test item in the test samples was 1.54 mg. The recoveries were determined according to this value.

The log Powvalues were within the criterion range of ± 0.3 log units. The Powand log Powof the test item is given as the mean value of all measurements.

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

Table 8          
Powof the Test Item

Ratio
n-octanol : water [v:v]

Analyzed concentration

Pow

log Pow

pH

n-octanol
[g/L]

water
[g/L]

individual

mean

1:1

0.214

0.0221

9.7x100

9.9x100

1.0

6.8

 

0.225

0.0222

1.0x101

 

1.0

6.7

1:2

0.347

0.0312

1.1x101

1.1x101

1.0

6.7

 

0.336

0.0315

1.1x101

 

1.0

6.7

2:1

0.187

0.0171

1.1x101

1.2x101

1.0

6.6

 

0.207

0.0170

1.2x101

 

1.1

6.6

Mean

1.1x101

 

1.0

 

Standard deviation

8.6´10-1

 

 

 

 

 

Table 9          
Recoveries

Ratio
n-octanol : water [v:v]

Analyzed quantity

Recovery

[%]

n-octanol
[mg]

water
[mg]

total
[mg]

1:1

1.29

0.133

1.42

92

 

1.35

0.133

1.48

96

1:2

1.39

0.249

1.64

106

 

1.34

0.252

1.60

104

2:1

1.50

0.0685

1.56

102

 

1.66

0.0680

1.72

112


Applicant's summary and conclusion

Conclusions:
The shake flask method was applied for the determination of the partition coefficient (Pow) of Terephthaldehyde.
The Pow value of the test item was 1.1x 10^1. It corresponds with a log Pow value of 1.0.