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Administrative data

Endpoint:
Henry's law constant
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Cross-referenceopen allclose all
Reason / purpose for cross-reference:
assessment report
Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2002-02-18 to 2002-02-27
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Specific details on test material used for the study:
- Physical state: White Crystals
- Analytical purity: 97.25%
- Storage condition of test material: ambient
Key result
Water solubility:
359 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
4 500 mg/L
Incubation duration:
3 d
Temp.:
24 °C
Remarks on result:
other: % RSD = 5.6%, pH not determined
Details on results:
Water solubility reported as µg/mL and corrected for purity.
The average measured solubility for day1 was 357 µg/mL with %RSD of 0.9% (n=12); the average measured solubility for day 2 was 340 µg/mL with %RSD of 3.1% (n=12); the average measured solubility for day 3 was 380 µg/mL with %RSD of 5.5% (n=12). An overall average value of 359 µg/mL was reported. The overall %RSD was 5.6% (n=36).

Table 1. Water solubility results of MeFBSA


































































































































































































 

Solubility Conc. (µg/mL)



Solubility Conc. (µg/mL)



Solubility Conc. (µg/mL)



Solubility Conc. (µg/mL)



Samples



Time Point 1


(One Day)



Time Point 2 (Two Days)



Time Point 3


(Three Days)



Inter-day Average



Vial 1, rep 1



358



341



359



 



Vial 1, rep 2



363



345



356



 



Vial 1, rep 3



353



359



361



 



Vial 1, rep 4



361



341



365



 



Vial 1 Average



359



346



360



 



Vial 1 RSD%



1.2%



2.5%



1.0%



 


 

 



 



 



 



Vial 2, rep 1



401



328



354



 



Vial 2, rep 2



332



314



391



 



Vial 2, rep 3



337



348



355



 



Vial 2, rep 4



344



322



417



 



Vial 2 Average



353



328



379



 



Vial 2 RSD%



9.0%



4.5%



8.1%



 


 

 



 



 



 



Vial 3, rep 1



369



347



378



 



Vial 3, rep 2



365



342



371



 



Vial 3, rep 3



352



351



448



 



Vial 3, rep 4



351



344



412



 



Vial 3 Average



359



346



402



 



Vial 3 RSD%



2.5%



1.1%



8.8%



 


 

 



 



 



 



Intra-day Average



357



340



380



 



Intra-day %RSD



0.9%



3.1%



5.5%



 



Inter-day Average



 



 



 



359



Inter-day %RSD



 



 



 



5.6%


Conclusions:
Under the condition of the study, the water solubility of MeFBSA is 359 mg/L at 24-25 °C.
Executive summary:

The water solubility of MeFBSA was determined using a shake flask method according to OPPTS
830.7840 “Water Solubility: Column Elution Method; Shake Flask Method” and OECD Guideline for
Testing of Chemicals, Test No. 105 “Water Solubility”.


Triplicate samples were incubated for three time points at approximately 30°C with a shaker setting of
150 revolutions per minute (RPM). Test vessels were pulled at each time intervals and samples
were stored for overnight to equilibrate to ambient temperature. The test system vials were centrifuged and four aliquot samples were taken. The samples were diluted and analyzed by HPLC/MS.


Under conditions of this study, the average measured water solubility of MeFBSA was 359 mg/L (5.6% RSD).


This is a guideline study conducted under GLP compliance. Therefore, it is considered reliable without
restriction.

Reason / purpose for cross-reference:
assessment report
Reference
Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
secondary literature
Qualifier:
no guideline available
Temp.:
20 °C
Vapour pressure:
0.03 mm Hg
Conclusions:
The vapor pressure of MeFBSA at 20 °C is 0.03 mmHg.
Executive summary:

The study does not report a guideline followed. Therefore, the study is not assignable.

Data source

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: calculation based on reported experimental data
Principles of method if other than guideline:
Henry's Law Constant estimated by taking the ratio of vapor pressure to water solubility.

Test material

Constituent 1
Chemical structure
Reference substance name:
1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide
EC Number:
614-396-3
Cas Number:
68298-12-4
Molecular formula:
C5H4F9NO2S
IUPAC Name:
1,1,2,2,3,3,4,4,4-nonafluoro-N-methylbutane-1-sulfonamide

Results and discussion

Henry's Law constant H
Key result
H:
0 atm m³/mol
Temp.:
25 °C
Atm. press.:
760 mm Hg

Any other information on results incl. tables

Henry's Law constant is estimated as HLC = vapour pressure / water solubility

HLC = [0.03 mmHg * (1 atm / 760 mmHg)] / [359 mg/L * (1000 L/m3) * 10E-3 g / 313.14 MW * ug)]

HLC = 3.4E-05

Applicant's summary and conclusion

Conclusions:
The calculated Henry's Law Constant was determined to be 3.4E-05 atm*m³/mol at 25 °C based on available experimental vapor pressure and water solubility.
Executive summary:

The Henry’s Law constant (HLC) for MeFBSA was calculated from experimental water solubility and extrapolated vapor pressure. The resulting HLC is 3.4E-05 atm m³/mol at 25 °C. The calculation method is acceptable, but the result is based in part on secondary literature data. Therefore, reliability of the result cannot be assigned.