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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
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Reference:
Composition 0
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
1995
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
2008
Deviations:
no
Principles of method if other than guideline:
It was first tried to determine the water solubility according to the column elution method because the solubility determined in the preliminary test was below 10 mg/L.
Three main tests were performed but the results did not fully match the criteria given in EC A.6 and OECD 105 (absolute deviation between two columns was clearly above 30 %). Therefore it was decided to perform the determination according to the shake flask method.
The results determined with the shake flask method did not fully match the criteria given in EC A.6 and OECD 105 (absolute deviation between the last two sampling dates was above 15 %, tendency of decreasing was observed). Nevertheless between a total run time of 72 and 96 hours a saturation concentration might be expected. Therefore the water solubility was conservatively calculated using these values.
GLP compliance:
yes (incl. certificate)
Type of method:
flask method
Remarks:
column elution method was used as well, but results varried and were hence not considered
Test material information:
Composition 1
Key result
Water solubility:
376.3 µg/L
Conc. based on:
test mat. (total fraction)
Loading of aqueous phase:
110 mg/L
Incubation duration:
96 h
Temp.:
20 °C
pH:
5.86
Remarks on result:
other: further endpoints were sampled but not used for the evaluation

It was first tried to determine the water solubility according to the column elution method because the solubility determined in the preliminary test was below 10 mg/L.

Three main tests were performed but the results did not fully match the criteria given in EC A.6 and OECD 105 (absolute deviation between two columns was clearly above 30 %). Therefore it was decided to perform the determination according to the shake flask method.

The results determined with the shake flask method did not fully match the criteria given in EC A.6 and OECD 105 (absolute deviation between the last two sampling dates was above 15 %, tendency of decreasing was observed). Nevertheless between a total run time of 72 and 96 hours a saturation concentration might be expected. Therefore the water solubility was conservatively calculated using these values. The results are presented in the following table:

Results of water solubility of 2,6-Di-tert-butyl-4-nonylphenol in ultra-pure water saturated with carbon dioxide at 20 ± 0.5 °C according to the shake flask method

total run time

Analyte concentration
Flask 1

Analyte concentration
Flask 2

pH value

[h]

[µg/L]

[µg/L]

 

48 (24 at 30°C +24 at 20°C)

6269

6018

5.84

72 (48 at 30°C +24 at 20°C)

463

354

5.87

96 (72 at 30°C +24 at 20°C)

351

337

5.85

218 (194 at 30°C + 24 at 20°C)(1)

312

153

5.87

432 (408 at 30°C + 24 at 20°C)(1)

77

100

5.92

Mean(2):

407.0

345.5

5.86

AD(2):

112.0

17.0

0.02

RD(2)[%]:

27.5

4.9

0.3

Overall Mean(2):

376.3

Overall AD(2):

61.50

Overall RD(2)[%]:

16.3

AD: absolute deviation; RD: relative deviation

(1): not used for evaluation, wish of the sponsor

(2): calculated using the values after a total run time of 72 and 96 hours

 

Conclusions:
water solubility (20°C): 376.3 µg/L (pH: 5.86).
Executive summary:

In the study from Bär (2018) the water solubility of 2,6-Di-tert-butyl-4-nonylphenol was determined with the shake flask method. The results did not fully match the criteria given in EC A.6 and OECD 105 (absolute deviation between the last two sampling dates was above 15 %, tendency of decreasing was observed). Nevertheless between a total run time of 72 and 96 hours a saturation concentration might be expected. Therefore the water solubility was conservatively calculated using these values.

The water solubility (20°C) is 376.3 µg/L (pH: 5.86).

The result is considered relevant and reliable for the risk assessment.

Description of key information

The water solubility (20°C) is 376.3 µg/L (pH: 5.86).

Key value for chemical safety assessment

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

Additional information

In the study from Bär (2018) the water solubility of2,6-Di-tert-butyl-4-nonylphenolwas determined with the shake flask method. The results did not fully match the criteria given in EC A.6 and OECD 105 (absolute deviation between the last two sampling dates was above 15 %, tendency of decreasing was observed). Nevertheless between a total run time of 72 and 96 hours a saturation concentration might be expected. Therefore the water solubility was conservatively calculated using these values.

The water solubility (20°C) is 376.3 µg/L (pH: 5.86).

The result is considered relevant and reliable for the risk assessment.