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Physical & Chemical properties

Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
From August 19, 2020 to October 26, 2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Cross-reference
Reason / purpose for cross-reference:
other: The experimental value was used for the calculation of partition coefficient.
Reference
Endpoint:
water solubility
Remarks:
The 1-octanol solubility was measured.
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
From September 2, 2020 to October 26, 2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
yes
Type of method:
flask method
Specific details on test material used for the study:
-Storage conditions
The test sample was sealed with nitrogen gas and stored with silica gel in a dark storage place at room temperature.

-Test item identification and stability under storage conditions
The infrared (IR) spectrum of the test item measured at this test facility was confirmed to be identical to that provided by the sponsor.
In addition, the IR spectrum of the test item after the completion of the experiment was the same as that before the start of the experiment, and it indicated that the test item was stable under the storage conditions.
Key result
Water solubility:
175 g/L
Conc. based on:
act. ingr.
Loading of aqueous phase:
235 g/L
Incubation duration:
24 h
Temp.:
20 °C
Remarks on result:
other: The 1-octanol solubility was measured.
Details on results:
It was judged that the test item concentrations in the test solutions reached the equilibrium concentration because the maximum difference of test item concentrations in the test solutions was lower than 15%. Therefore, it is concluded that the test results are acceptable.













































Agitation period



Sample



Concentration of test item


in test solution (g/L)



Maximum


difference


(%)



Measured value



Average



Standard deviation



1 day



Sample 1-a



170



175



3.50



4.98



Sample 1-b



172



2 days



Sample 2-a



178



Sample 2-b



175



3 days



Sample 3-a



178



Sample 3-b



179



 

Conclusions:
The 1-Octanol solubility of the registered substance is determined to be 175 g/L at 20ºC.
Executive summary:

-Objective


The objective of this study is to obtain the 1-octanol solubility of C16IOS-Na.


 


-Test guideline


OECD Guidelines for Testing of Chemicals, No. 105, July 27, 1995, "Water Solubility: Flask method"


 


-Test conditions


Test solvent: 1-Octanol (Nacalai Tesque, EXTRA PURE REAGENT)


Agitation temperature: 30ºC


Agitation period: 1 day, 2 days and 3 days


Test temperature: 20±0.5ºC


Equilibration time: 24 hours


Number of repetition: 2 (at each agitation period)


Analytical method: Liquid chromatography-mass spectrometry


 


-Results


The 1-Octanol solubility of the registered substance is determined to be 175 g/L at 20ºC.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2020
Report date:
2020

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
yes
Remarks:
The partition coefficient of test item is calculated based on the 1-octanol solubility and the critical micelle concentration (cmc).
GLP compliance:
not specified
Type of method:
estimation method (solubility ratio)
Partition coefficient type:
octanol-water

Test material

Constituent 1
Reference substance name:
Sulfonic acids, C16-alkane hydroxy and C16-alkene, sodium salts
EC Number:
297-664-9
EC Name:
Sulfonic acids, C16-alkane hydroxy and C16-alkene, sodium salts
Cas Number:
93686-15-8
IUPAC Name:
Sulfonic acid, C16-alkane hydroxy and C16-alkene, sodium salts
Test material form:
solid
Remarks:
This solid sample was obtained from the original liquid form by removing water.
Details on test material:
CAS number: 93686-15-8

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
2.45
Remarks on result:
other: 285 as Pow

Applicant's summary and conclusion

Conclusions:
The partition coefficient of the registered substance was determined to be log Pow = 2.45.
Executive summary:

-Objective


The objective of this study is to obtain the 1-octanol/water partition coefficient of C16IOS-Na.


 


-Test guideline


OECD Guidelines for the Testing of Chemicals, No. 107, July 27, 1995 "Partition Coefficient (n-octanol/water): Shake Flask Method"


Deviation from Guideline:


The partition coefficient of test item is calculated based on the 1-octanol solubility and the critical micelle concentration (cmc).


 


-Calculation method


The partition coefficient of test item was calculated from the following equation.


Pow = 1-Octanol solubility (g/L) / cmc (g/L)


 


-Result


The partition coefficient of the registered substance was determined to be log Pow = 2.45.