α-chloro-2-fluorotoluene

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From 02 DEC 2019 to 17 MAR 2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2020

Report date:

2020

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Version / remarks:

adopted July 27, 1995

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

2008

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Version / remarks:

August 1996

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Reference substance 001

Cas Number:

345-35-7

Specific details on test material used for the study:

None

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

2.87

Temp.:

20 °C

pH:

ca. 7.3

Details on results:

Preliminary estimation:
QSAR-calculation (“KOWWIN v1.68” as part of the “EPI-Suite” software) gave a log Po/w of 2.99.
The solubilities in a non GLP pre-test were estimated to be about 400 g/L in n-octanol and about 300 mg/L in pH 4, 7 and 9 at 20 °C.
Therefore it has been decided to perform the test as shake flask experiment. The test was not performed pH dependent due to the absence of dissociable groups in the molecule.
Main test:
The test item content was determined by HPLC-UV. The log Po/w was calculated for each run. The Po/w value (mean, n=6) of the test item at pH 7.3 ± 0.12 was 739.3539 . This corresponds to a log Po/w value of 2.87.

The analytical method for the determination complied with the criteria for linearity, specificity, accuracy and precision. Therefore, the study can be considered valid. The six log Pow values were determined within a range of ± 0.3 units.

Any other information on results incl. tables

Table 1: Results for the Determination of the log P_o/w

Sample Description	absolute Amound of Test Item per Replicate [% of nominal]		coc/cw ^a	log Po/w
1	107		791.1714	2.9
2	99		716.0459	2.85
3	113		816.2773	2.91
4	110		750.9568	2.88
5	102		726.7967	2.86
6	106		634.8749	2.80
mean			739.3539 ^b	2.87 ^c
SD			63.8023

a exact values calculated using exact raw data

b calculated from exact values

c rounded value calculated from mean coc/cwSD

SD: standard deviation

Applicant's summary and conclusion

Conclusions:

The HPLC-UV method was applied for the determination of the partition coefficient (Po/w) of 2-Fluorbenzyl chloride.
The Pow value (mean, n = 6) of the test item at pH 7.3 ± 0.12 was 739.3539 . This corresponds to a log Po/w value of 2.87.

Executive summary:

The partition coefficient of the test item was determined using the shake flask method.

The partition coefficient was calculated based on the results of the analytical determination. The test item content was determined by UPLC/UV. The log Po/w 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 can be considered to be valid.

According to this study the logarithmic partition coefficient (n-octanol/water) of 2 -Fluorobenzyl chloride was determined to be 2.87 using the shake flask method at 20 °C. The pH of the aqueous phase was 7.3 ± 0.12.