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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
23rd October 2001 to 11th July 2002
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
yes
Remarks:
(no preliminary test was performed as water solubility data were available in published literature)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Deviations:
yes
Remarks:
(no preliminary test was performed as water solubility data were available in published literature)
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
yes
Remarks:
(no preliminary test was performed as water solubility data were available in published literature)
GLP compliance:
yes (incl. QA statement)
Type of method:
column elution method
Key result
Water solubility:
215 µg/L
Temp.:
20 °C
pH:
6.5
Details on results:
For all test runs, equilibrium of the recirculating solvent with the test material was defined as having been achieved when the analysis of five consecutive samplings did not vary by more than ±30 % and varied in a random fashion. In addition, it was necessary that a second run, carried out at approximately half the flow rate of the first run for each solvent, gave an average result that was within 30 % of the average from the first run.

Calculations were carried out according to method GRL-GM-1158 to obtain the concentration of the test material in the analytical solutions. These concentrations were converted to solubility values as follows:

Solubility (µg/L) = Analysed Concentration (µg/L) x Dilution Factor

For each solvent, the solubility results that met the criteria for acceptance from the two runs were averaged together to give an overall average with an associated % RSD.

The solubility of the test material in the aqueous buffers is as follows:
pH 5 aqueous buffer: 159 µg/L (%RSD 9.26)
pH 7 aqueous buffer: 132 µg/L (%RSD 24.8)
pH 9 aqueous buffer: 201 µg/L (%RSD 23.2)

The flask method was tried but it quickly became evident that this was not the approach that should have been taken. Three sets of samples were taken, one day apart, and analysed and in all cases the results were very erratic and showed very poor reproducibility. %RSDs for the entire set of data averaged approximately 48 %. This data was judged to be totally meaningless and was not included in the study report.

Table 1: Solubility results in water

 Average flow rate = 24.74 mL/hr    Average flow rate = 11.2 mL/hr
Sample no. Analysed conc. (µg/L) Dilution factor Solubility (µg/L) Sample no. Analysed conc. (µg/L) Dilution factor Solubility (µg/L)
 W-1  24.21  10  242.08  W-12  22.36  9  201.23
 W-2  38.44  10  384.37  W-13  17.22  9  154.94
 W-3  28.05  10  280.53  W-14  20.22  9  181.99
 W-4  49.96  10  499.62  W-15  15.29  9  137.57
 W-5  131.43  10  1314.28  W-16  24.59  9  221.30
 W-6  14.91  9  134.16        
 W-7  21.58  9  194.23        
 W-8  26.16  9  235.44        
 W-9  29.63  9  266.68        
 W-10  28.07  9  252.61        
 W-11  33.91  9  305.22        
 Average of last 5 solubility values (µg/L)  250.84        179.41
 % RSD        16.26        18.87
 Average minus 30%        175.59        125.58
 Average plus 30%        326.09        233.23
 Overall Average Solubility (µg/L)              215.12
 % RSD  24.00

Table 2: Solubility results in pH 5 aqueous buffer

 Average flow rate = 24.6 mL/hr    Average flow rate = 12.35 mL/hr
Sample no. Analysed conc. (µg/L) Dilution factor Solubility (µg/L) Sample no. Analysed conc. (µg/L) Dilution factor Solubility (µg/L)
 5-1  36.11  5  180.54  5-6  33.80  5  169.02
 5-2  35.12  5  175.62  5-7  28.96  5  144.78
 5-3  30.40  5  152.02  5-8  30.67  5  153.37
 5-4  27.79  5  138.96  5-9  33.60  5  167.99
 5-5  33.24  5  166.19  5-10  28.37  5  141.86
 Average solubility values (µg/L)  162.67        155.41
 % RSD        10.54        8.17
 Average minus 30%        113.87        108.78
 Average plus 30%        211.47        202.03
 Overall Average Solubility (µg/L)              159.04
 % RSD  9.26

Table 3: Solubility results in pH 7 aqueous buffer

 Average flow rate = 24.6 mL/hr    Average flow rate = 12.37 ml/hr
Sample no. Analysed conc. (µg/L) Dilution factor Solubility (µg/L) Sample no. Analysed conc. (µg/L) Dilution factor Solubility (µg/L)
 7-1  19.73  9  177.54  7-6  11.02  9  99.20
 7-2  20.03  9  180.29  7-7  11.81  9  106.26
 7-3  19.50  9  175.52  7-8  13.53  9  121.78
 7-4  12.23  9  110.11  7-9  12.51  9  112.58
 7-5  14.97  9  134.71  7-10  11.76  9  105.85
 Average solubility (µg/L)        155.63        109.13
 % RSD        20.30        7.79
 Average minus 30%        108.94        76.39
 Average plus 30%        202.32        141.87
 Overall Average Solubility (µg/L)              132.38
 % RSD  24.78

Table 4: Solubility results in pH 9 aqueous buffer

 Average flow rate = 24.6 mL/hr    Average flow rate = 12.4 mL/hr
Sample no. Analysed conc. (µg/L) Dilution factor Solubility (µg/L) Sample no. Analysed conc. (µg/L) Dilution factor Solubility (µg/L)
 9-1  40.52  5  202.62  9-6  33.00  5  165.01
 9-2  42.03  5  210.16  9-7  38.26  5  191.30
 9-3  45.45  5  227.26  9-8  26.36  5  131.82
 9-4  58.92  5  294.61  9-9  30.94  5  154.69
 9-5  48.18  5  240.88  9-10  38.04  5  190.21
 Average solubility (µg/L)        235.11        166.60
 % RSD        15.50        15.07
 Average minus 30%        164.57        116.62
 Average plus 30%        305.64        216.59
 Overall Average Solubility (µg/L)              200.86
 % RSD  23.21
Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)
Under the conditions of the test, the water solubility of the test material was determined to be 215 µg/L.
Executive summary:

In a GLP compliant water solubility study conducted in accordance with standardised guideline OECD 105, the water solubility of the test material was determined using the column elution method. Under the conditions of the test, the water solubility of the substance was determined to be 215 µg/L.

Description of key information

Water solubility was determined to be 215 µg/L at 20 ºC; study conducted in accordance with OECD Guideline 105; Riggs (2001c)

Key value for chemical safety assessment

Water solubility:
215 µg/L
at the temperature of:
20 °C

Additional information

In a GLP compliant water solubility study conducted in accordance with a standardised guideline, the water solubility of the test material was determined using the column elution method. Under the conditions of the test, the water solubility of the substance was determined to be 215 µg/L.