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Diss Factsheets

Administrative data

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
31-Oct-2017 to 14-Dec-2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.6 (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

Test material

Constituent 1
Chemical structure
Reference substance name:
reaction mass of (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid and (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid
EC Number:
614-283-9
Cas Number:
68127-59-3
Molecular formula:
C9H10ClF3O2
IUPAC Name:
reaction mass of (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid and (1S,3S)-3-[(1Z)-2-chloro-3,3,3-trifluoroprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylic acid
Test material form:
solid

Results and discussion

Water solubilityopen allclose all
Key result
Water solubility:
46 mg/L
Conc. based on:
test mat.
Incubation duration:
1 d
Temp.:
20 °C
pH:
4.5
Remarks on result:
other: average of the values for different flasks
Key result
Water solubility:
120 mg/L
Conc. based on:
test mat.
Incubation duration:
1 d
Temp.:
20 °C
pH:
5
Remarks on result:
other: average of the values for different flasks
Key result
Water solubility:
12 g/L
Conc. based on:
test mat.
Incubation duration:
1 d
Temp.:
20 °C
pH:
7.2
Remarks on result:
other: average of the values for different flasks
Key result
Water solubility:
> 500 g/L
Conc. based on:
test mat.
Incubation duration:
1 d
Temp.:
20 °C
pH:
9.3
Remarks on result:
other: average of the values for different flasks
Details on results:
The average results have been quoted correct to two significant figures.

Any other information on results incl. tables

Table 1: Solubility using pure water

 Sample number  W1  W3  W5  W2  W4  W6
 amount of test item [mg] dispersed in 50.0 ml of water  12.0 12.1  12.1  12.1   12.1 12.0 
 number of days at 30.0°C  3  2  1 3  2  1 
 number of days at 20.0°C  1 1  1  1  1  1 
 centrifugation time [minutes]  40 40  40  40 40  40 
 centrifugation speed [G value] 30000  30000  30000  30000  30000  30000 
 pH of clear solution  4.51  4.43 4.50  4.44  4.48  4.46 
 average pH value

                4.5

 water solutbility [mg/l]

1st determination

2nd determination

average

47.182 

46.816

46.999

43.678

43.238

43.458

46.681

46.172

46.427 

48.027

47.944

47.986 

42.783

42.836

42.810

45.492

45.555

45.524
 average [mg/l]        45.628        45.440
 relative standard deviation [%]        3.76  5.10      
 total average [mg/ml]

45.5
 total relative stadard deviation[%]

4.27 

Table 2: Solubility using Buffer Solution pH 5.0

 sample number  W51 W52   W53
 amount of test item [mg] dispersed in 50.0 ml of buffer pH 5.0  12.0 12.0 12.0 
 number of days at 30.0°C  3 2  1 
 number of days at 20.0°C  1  1 1 
 centrifugation time [minutes]  40 40  40 
 centrifugation speed [G value]  48000 48000  48000 
 pH of clear solution  5.04 5.04  5.04 
 average pH value

       5.0

 water solubility [mg/l]

1st determination

2nd determination

123.768

124.352

121.676

122.255 

118.016

117.785 
 average [mg/l]  12.060 121.966  117.901 
 total average [mg/l]

       121
 total relative stadard deviation [%]

       2.32

 

Applicant's summary and conclusion

Conclusions:
The solubility of the test item has been determined using the flask method in pure water and in aqueous buffer solutions at 20 °C to be:
pure water                     pH 4.5              46 mg/l
buffered solution            pH 5.0             120 mg/l
buffered solution            pH 7.2               12 g/l
buffered solution            pH 9.3              > 500 g/l
Executive summary:

The solubility of the test item has been determined using the flask method in pure water and in aqueous buffer solutions at 20 °C to be:

pure water                     pH 4.5              46 mg/l

buffered solution            pH 5.0             120 mg/l

buffered solution            pH 7.2               12 g/l

buffered solution            pH 9.3              > 500 g/l

The result has been quoted correct to two significant figures. The solubility in water has been determined using the flask method. This study waws performed in accordance with the OECD guideline for the testing of chemicals number 105, July 1995 and with the Method A6 Partition Coefficient of Commission Regulation (EC) No 440/2008, dated May 30, 2008. The experiment was perfomred under GLP.