ethyl N,S-bis(4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl)cysteinate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

October - November, 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Deviations:

yes

Remarks:

See section "Any other information on materials and methods incl. tables"

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

yes

Remarks:

See section "Any other information on materials and methods incl. tables"

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Deviations:

yes

Remarks:

See section "Any other information on materials and methods incl. tables"

GLP compliance:

yes (incl. QA statement)

Remarks:

Analysis of the prepared samples was not performed under GLP

Type of method:

flask method

Key result

Water solubility:

0.045 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

20 mg/L

Incubation duration:

96 h

Temp.:

20 °C

pH:

8.48

Remarks on result:

other: Average of 72 and 96 hour sample solubility in pure water

Details on results:

There is no significant change of the measured concentrations after 72 h and 96 h. Thus it can be concluded that equilibrium is reached. Thus the results obtained after 72 h and 96 h were averaged, to give the water solubility of GR-87-0307.

Conclusions:

Solubility of GR-87-0307 in water at 20°C: 0.045 mg/l

Executive summary:

The solubility of GR-87-0307 in ultrapure water was determined according to the OECD Guideline No. 105 (flask method), based on analysis of the main constituent of GR-87-0307.

 

The result is:

Solubility in water:             0.045 mg/l at 20°C

 

This result corresponds to the saturation mass concentration of GR-87-0307 in ultrapure water at 20°C.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

July to September, 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

Study performed to determine the functional water solubility of the test item in dechlorinated tap water prior to the performance of a fish bioconcentration study in order to determine what method of exposure should be applied (i.e. aqueous or dietary exposure).

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Deviations:

no

GLP compliance:

yes

Type of method:

column elution method

Key result

Water solubility:

0.08 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

Remarks on result:

other: to ultrapure water

Water solubility:

0.057 mg/L

Conc. based on:

test mat.

Temp.:

24 °C

Remarks on result:

other: to dechlorinated tap water

Details on results:

The variation of the solubility of consecutive 5 column eluates was within ± 30% in each measurement (each concentration was within 70 to 130% of the average value of 5 measured concentrations (actual observed : 94.2 to 106.3% and 81.9 to 111.3%, respectively, for the 25 mL/hr and 12.5 mL/hr flow rates)). Thus, it was judged that the equilibrium was reached. Then, the water solubilities with flow rate of 25 mL/hr and 12.5 mL/hr were averaged to give the water solubility of the test substance. The water solubility of the test substance to ultrapure water at 20°C was 0.0796 mg/L.

The variation of the solubility of consecutive 5 column eluates was within ± 30% in each measurement (each concentration was within 70 to 130% of the average value of 5 measured concentrations ((actual observed : 88.4 to 110.7% and 93.6 to 117.9%, respectively, for the 100 mL/hr and 50 mL/hr flow rates)). Thus, it was judged that the equilibri-um was reached. Then, the water solubilities with flow rate of 100 mL/hr and 50 mL/hr were averaged to give the water solubility of the test substance. The water solubility of the test substance to dechlorinated tap water at 24°C was 0.0567 mg/L

Conclusions:

The water solubility of the test substance to ultrapure water (20°C) was calculated to be 0.0796 mg/L.
The water solubility of the test substance to dechlorinated tap water (24°C) was calculated to be 0.0567 mg/L.

Executive summary:

The water solubility measurement of Scentaurus berry was done according to OECD Guideline 105 (Column elution method).

The water solubility of the test substance to ultrapure water (20°C) was calculated to be 0.0796 mg/L.

The water solubility of the test substance to dechlorinated tap water (24°C) was calculated to be 0.0567 mg/L.

Description of key information

Key study, OECD 105, GLP, 2018:

The solubility of GR-87-0307 in ultrapure water was determined according to the OECD Guideline No. 105 (flask method), based on analysis of the main constituent of GR-87-0307.

The result is:

Solubility in water: 0.045 mg/l at 20°C

This result corresponds to the saturation mass concentration of GR-87-0307 in ultrapure water at 20°C.

 

Supporting study, OECD 105, GLP, 2019:

The water solubility measurement of Scentaurus berry was done according to OECD Guideline 105 (Column elution method).

The water solubility of the test substance to ultrapure water (20°C) was calculated to be 0.0796 mg/L.

The water solubility of the test substance to dechlorinated tap water (24°C) was calculated to be 0.0567 mg/L.

 

Key value for chemical safety assessment

Water solubility:

0.045 mg/L

at the temperature of:

20 °C