S-(3-(triethoxysilyl)propyl)octanethioate

Water solubility

Link to relevant study record(s)

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

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

The department of health of the government of the United Kingdom

Type of method:

flask method

Water solubility:

0.536 mg/L

Temp.:

20 °C

pH:

>= 5.23 - <= 5.8

Remarks on result:

other: Mean concentration: 5.36 x 10-4 g/L at 20.0 ± 0.5 °C; Range: 4.26 x 10-4 g/L to 7.01 x 10-4 g/L

Details on results:

Validation
The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 5.31 x 10-2 to 1.06 mg/L.This was satisfactory with a correlation coefficient of 1.000 being obtained.

Preliminary test

The preliminary estimate of water solubility was 6.09 x 10^-4g/L

Definitive test

The concentration (g/L) of test item in the sample solutions is shown in the following table:

sample number	time shaken at Ca. 30 °C (hours)	time equilibrated at 20 °C (hours)	concentration (g/L)	solution pH
1	24	24	4.79 x 10^-4	5.73
2	48	24	4.26 x 10^-4	5.80
3	72	24	7.01 x 10^-4	5.23

 

Discussion

It is evident from the information obtained in the hydrolysis test (see Section 5) that hydrolysis of the sample solution occurred during the course of the water solubility test. However, as the samples were loaded with a large excess of test item (ca. 3700 times greater than the determined saturation concentration) there was sufficient undissolved test item to maintain saturation replacing any dissolved test item lost through hydrolysis. This does mean that there is a larger than usual variation in the results. Normally, according to guidelines, a sample which had a result greater than 15% away from the mean should be discounted, however due to the inherent variation due to hydrolysis the highest sample result has been included despite being outside this tolerance.

 

It should also be noted that due to the rapid hydrolysis of the test item the saturation concentration can only be maintained in the presence of a large excess of test item. Therefore this value should be considered as a worst case in that any solution will quickly hydrolyse, removing the test item from solution.

Executive summary:

The water solubility of Y-15099 (CAS 220727-26-4) was investigated in a GLP study according to OECD 105 and was determinated to be 0.536 mg/L at 20.0 ± 0.5 °C (mean concentration) at pH 5.23-5.80. The results ranged from 0.426 m/L to 0.701 m/L.

The concentration of test item in the sample solutions was determined by high performance liquid chromatography (HPLC).

It should also be noted that due to the rapid hydrolysis of the test item the saturation concentration can only be maintained in the presence of a large excess of test item. Therefore this value should be considered as a worst case in that any solution will quickly hydrolyse, removing the test item from solution.

Description of key information

0.536 mg/L at 20.0 ± 0.5 °C (mean concentration) at pH 5.23-5.80
Range: 0.426 mg/L to 0.701 mg/L

Key value for chemical safety assessment

Water solubility:

0.536 mg/L

at the temperature of:

20 °C

Additional information

Flask method (OECD 105). The concentration of test item in the sample solutions was determined by high performance liquid chromatography (HPLC).

Discussion

It should also be noted that due to the rapid hydrolysis of the test item the saturation concentration can only be maintained in the presence of a large excess of test item. Therefore this value should be considered as a worst case in that any solution will quickly hydrolyse, removing the test item from solution.