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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018-02-23 to 2018-03-21
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
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)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
no
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
4-formyl-3-methoxybenzonitrile
EC Number:
804-777-4
Cas Number:
21962-45-8
Molecular formula:
C9 H7 NO2
IUPAC Name:
4-formyl-3-methoxybenzonitrile
Test material form:
solid
Specific details on test material used for the study:
Name: Methoxynitrilaldehyd
CAS-No.: 21962-45-8
Batch-No.: BXR8012
Physical State at Room Temperature: Solid
Colour: White
Expiry date: October 24, 2019
Storage: At room temperature (20 +/- 5 °C) in the dark

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
1.42
Temp.:
20 °C
pH:
7

Applicant's summary and conclusion

Conclusions:
The logarithmic partition coefficient (n octanol/water) of the test material was determined to be 1.42 using the shake flask method at 20 °C and pH 7.
Executive summary:

Title: Methoxynitrilaldehyd: Determination of the Partition Coefficient (n-Octanol/Water) by the Shake Flask Method

Guidelines /Recommendations:

Organization for Economic Co-operation and Development (OECD), OECD Guidelines for Testing of Chemicals, Guideline No.107:”Partition coefficient (n-octanol/water), Shake Flask Method”, adopted July 27, 1995

Commission Regulation (EC) No.440/2008, Annex, Part A, Methods for the determination of physico-chemical properties, A.8”Partition coefficient”, 2008

Product Properties Test Guideline OPPTS 830.7550 of the United States Environment Protection Agency (EPA), August 1996.

Purpose: The purpose of the study was to determine the partition coefficient of the test item between n-octanol and water using the shake flask method.

Conclusion: The partition coefficient was calculated based on the results of the analytical determination. The test material content was determined by UPLC /UV-VIS. The logarithmic partition coefficient (n octanol/water) was calculated for each run. The difference between the three different test variants was less than the given +/- 0.3 log units. Therefore, the study is considered to be valid. The logarithmic partition coefficient (n octanol/water) of the test material was determined to be 1.42 using the shake flask method at 20 °C and pH 7.

This study is classified acceptable and satisfies the guideline requirements for partition coefficient studies.