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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
11 August 2017 - 01 December 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions
Remarks:
Study was conducted in accordance with international guidelines and in accordance with GLP. Deviations to the guideline were considered as acceptable.
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
Regulation (EC) 440/2008 of 30 May 2008
Deviations:
yes
Remarks:
number of test vessels; loading rate; slight increasing tendency in one flask
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
27 July 1995
Deviations:
yes
Remarks:
number of test vessels; loading rate; slight increasing tendency in one flask
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Key result
Water solubility:
222 mg/L
Conc. based on:
test mat.
Loading of aqueous phase:
260 mg/L
Incubation duration:
>= 24 - <= 70 h
Temp.:
20 °C
pH:
7.32

Data Evaluation:


The mean values as well as the standard deviations from at least three consecutive samples taken from the saturation plateau were calculated for each test vessel. The mean value of all test vessels was calculated and reported as the water solubility. Results are given in units of mass per volume of solution.


 


 


Table 3:          Preliminary Test Results






































Test Item [mg]



Volume of ultra-pure water [ml]



Duration of Shaking [min]



Remarks



9.6



10



10



not dissolved completely



50



10



not dissolved completely



100



10



not dissolved completely



200



10



not dissolved completely



300



10



dissolved completely, approx. solubility 32 – 48 mg/L



 


 


Table 4:          Main Test Results





























































Duration of Shaking [hr]



Flask 1: Analyte Concentration [mg/l]



Flask 2: Analyte Concentration [mg/l]



pH value



24



213.6



215.9



7.26



48



222.6



226.3



7.23



70



232.9



223.1



7.48



Mean:



223.0



221.8



7.32



SD:



9.7



5.3



0.14



RSD [%]:



4.3



2.4



1.9



Overall Mean:



222.4



 



Overall AD:



1.2



Overall RD [%]:



0.5



SD: standard deviation; RSD: relative standard deviation; AD: absolute deviation; RD: relative deviation


 


Validity Criteria: In accordance with Regulation (EC) 440/2008, the individual results from each flask, should not differ by more than 15% (see below).


 


 


Validation of Analytical Method:


The concentration of analyte in the measuring sample was calculated by the following equations:


 


C = (A - b)/a


 


Where:


A = a - C - b (calibration curve)


A = response ("Area")


b = y-axis intercept of the calibration curve ("Area")


a = slope of the calibration curve ("Area"/(mg/L))


C = concentration of analyte measuring sample (mg/L)


 


The content of analyte in water was calculated by the following equation:


 


Cs = dC/1000


 


 


Cs= content of analyte in water (mg/L)


d = dilution factor


 


 


Linearity of Detector Response:


The determination of the detector response of the analyte was performed by direct injection of the standard solutions. The calibration graph and the parameters of the graph were calculated by linear regression.


 


Table 5:       Calibration of test item - detector response

































Response



Slope



Conc. [mg/L]



Intercept



A =



0.314750



C



+ 0.004511



 



Lower limit:



2.520 mg/L



Upper limit:



50.35 mg/L



R =



1.000



 


Table 6:          Calibration data of test item














































































Nominal Conc.



Injection Volume



Adjusted Conc.



Area



Determined conc



% Deviation from adjusted conc.



[mg/L]



[µL]



[mg/L]



 



[mg/L]



 



2.5



1



2.520



0.812



2.566



1.8



5



1



5.040



1.653



5.238



3.9



10



1



10.07



3.135



9.95



-1.2



20



1



20.14



6.326



20.08



-0.3



30



1



30.21



9.468



30.07



-0.5



40



1



40.28



12.634



40.13



-0.4



50



1



50.35



15.926



50.58



0.5



 

Conclusions:
The mean water solubility of the test item was determined to be 222 mg/ at 20 ± 0.5 °C.
Executive summary:

The solubility of the test item was determined in ultra-pure water in equilibrium with atmospheric carbon dioxide at a temperature of 20 ± 0.5 °C according to EC method A.6 (Regulation (EC) No 440/2008) and OECD guideline 105.


A preliminary test in accordance with relevant guidelines was conducted and determined the the test item had a solubility of > 10 mg/l, as such the shake flask method was selected as the main test method.


The main test was conducted in duplicate, with sampling at 24, 48 and 70h, and determinations were performed with an HPLC method, fully validated according to guideline SANCO/3029/99 rev.4. The results were within the required 15% reproducibility limits in a random fashion. Due to non-critical deviations on number of test vessels, loading rate, and slight increasing tendency in one flask, the final result was rounded for restrictions on accuracy.


The test item was determined to have a mean water solubility of 222 mg/l, with a determined mean pH of 7.32.

Description of key information

Water Solubility: 222 mg/l at 20.0°C ± 0.5 °C; EU Method A.6.; C Bär (2017)

Key value for chemical safety assessment

Water solubility:
222 mg/L
at the temperature of:
20 °C

Additional information

The solubility of the test item was determined in ultra-pure water in equilibrium with atmospheric carbon dioxide at a temperature of 20 ± 0.5 °C according to EC method A.6 (Regulation (EC) No 440/2008) and OECD guideline 105.


A preliminary test in accordance with relevant guidelines was conducted and determined the the test item had a solubility of > 10 mg/l, as such the shake flask method was selected as the main test method.


The main test was conducted in duplicate, with sampling at 24, 48 and 70h, and determinations were performed with an HPLC method, fully validated according to guideline SANCO/3029/99 rev.4. The results were within the required 15% reproducibility limits in a random fashion. Due to non-critical deviations on number of test vessels, loading rate, and slight increasing tendency in one flask, the final result was rounded for restrictions on accuracy.


The test item was determined to have a mean water solubility of 222 mg/l, with a determined mean pH of 7.32.