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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 October 2016 - 16 March 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

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:
yes (incl. QA statement)
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
(dihydro-3,3-diphenyl-3H-furan-2-ylidene)dimethylammonium bromide
EC Number:
253-649-9
EC Name:
(dihydro-3,3-diphenyl-3H-furan-2-ylidene)dimethylammonium bromide
Cas Number:
37743-18-3
Molecular formula:
C18H20NO.Br
IUPAC Name:
(dihydro-3,3-diphenyl-3H-furan-2-ylidene)dimethylammonium bromide
Test material form:
solid: particulate/powder
Specific details on test material used for the study:
- Batch n°: I16DB2126
- Expiration date: 27 April 2018
- Purity: 98.5% (based on base titration assay)
- Storage condition of test material: at room temperature

Study design

Analytical method:
high-performance liquid chromatography
photometric method

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
-2.3
Temp.:
20 °C
pH:
7
Details on results:
Main study
The analysed concentration of the stock solution was 0.428 g/L. Based on this, the nominal quantity of the test item in the test samples was 0.857 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 item is given as the mean value of all measurements. No test item was detected in the pre-treated sample from the blank mixture. Detailed results are given in the table in the field 'Any other information on results incl. tables'.

Any other information on results incl. tables

 Ratio n-octanol:water (v:v)   Analysed concentration
 n-octanol (g/L)  water (g/L)
 Pow Pow (mean)  log Pow     pH     
 1:1 0.000548 0.126 4.4E-3  4.3E-3    -2.4  7.1
 1:1 0.000544 0.129 4.2E-3 -2.4  7.1
 1:2 0.000463 0.0956 4.8E-3  5.0E-3 -2.3  7.1
 1:2 0.000496 0.0963 5.2E-3 -2.3  7.1
 2:1 0.000994 0.183 5.4E-3  5.1E-3 -2.3  7.1
 2:1 0.000892 0.185 4.8E-3 -2.3  7.1
 Mean       4.8E-3       -2.3  
 Standard deviation       4.6E-4  

Recovery was between 87 and 91%.

Applicant's summary and conclusion

Conclusions:
The shake flask method at pH 7 was applied for the determination of the partition coefficient (Pow) of JNJ-16250351-AAH (T000836). The Pow value of the test item at 20°C was 4.8E-3. This corresponds to a log Pow value of -2.3.