Reaction mass of sodium 1-methoxy-1-oxohexadecane-2-sulphonate and sodium methyl 2-sulphooctadecanoate

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:

June 12 - September 21, 2000

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study without detailed documentation

Remarks:

Although the method was not described in detail, the guideline was clearly stated: the test was carried out according to OECD guidelines. Kurume Laboratory is furthermore a well-known and trustworthy, respected laboratory. The signature and name of the author was not present, but this is because the report was an English translation of a Japanese study.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

not specified

GLP compliance:

no

Type of method:

flask method

Water solubility:

17 g/L

Temp.:

25 °C

pH:

6.2 - 6.3

Details on results:

Coefficient of variation is 4.5%

Time (hr)	Concentration of test substance (g/L)	Mean (g/L)	Overall mean (g/L)	pH
24	16	16	17   (Coefficient of variation: 4.5%)	6.3
	17			6.2
48	16	17		6.3
	17			6.2
72	18	17		6.2
	17			6.2

Conclusions:

The test substance has a water solubility of 17 g/L (interpretation of results: very soluble (> 10000 mg/L))

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

October 16-23, 2006

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Remarks:

Although the test was not performed under GLP, the test has been conducted according to OECD guidelines and is well documented. The name of the staff performing the test was identified in the report (Ken Yamada).

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

yes

Remarks:

The pH of each sample was not measured.

Principles of method if other than guideline:

The pH of each sample was not measured. See remarks below.

GLP compliance:

no

Type of method:

flask method

Water solubility:

0.045 g/L

Conc. based on:

not specified

Temp.:

25 °C

Remarks on result:

other: pH was not specified

Water solubilities (g/L) for the 1st, 2nd and 3rd day were 0.0454, 0.0437 and 0.0458, resp.

Results of the measurements indicated nearly the same values for three days, so the water solubility was considered to be an equilibrium. Water solubility of C18MES indicated 0.0454g/L as the value of day 1st was considered to be the appropriate value.

Conclusions:

The water solubility of the test material was 0.0454 g/L (interpretation of results: slightly soluble (0.1-100 mg/L))

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

Not indicated

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

documentation insufficient for assessment

Remarks:

Acceptable publication which meets basic scientific principles. The study is performed according to OECD guidelines. However, on the basis of the limited information in the publication, assessment of the reliability of the reported endpoint is not posssible. No test batch and purity was indicated, although it was mentioned that the product was purified by the conventional procedure.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

not specified

GLP compliance:

no

Type of method:

other: Not indicated

Water solubility:

209 g/L

Temp.:

25 °C

Details on results:

pH was not indicated.

Conclusions:

The water solubility was measured to be 209 g/L at 25 ºC (interpretation of results: very soluble (> 10000 mg/L))

Reference 4

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Remarks:

The results are based on a visual assessment of a concentration range placed overnight at the freezer (the range presumably covered the solubility limit). This method is likely to give a rough estimate as the actual concentrations prepared were not reported.

Qualifier:

no guideline followed

GLP compliance:

no

Type of method:

other: visual interpretation

Water solubility:

ca. 3.7 g/L

Temp.:

25 °C

Remarks on result:

other: For 16SFNa (= C16MES)

Water solubility:

ca. 0.04 g/L

Temp.:

25 °C

Remarks on result:

other: For 18SFNa (= C18MES)

Details on results:

The results were taken from the solubility curves of each surfactant. At 25 ºC, the solubilities were read from the graph as being 10 mM for 16SFNa and 0.1 mM for 18SFNa.

Reference 5

Endpoint:

water solubility

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Justification for type of information:

The water solubility of the target substance, reaction mass of sodium methyl 2-sulphooctadecanoate and sodium 1-methoxy-1-oxohexadecane-2-sulphonate, was read-across from the two main components, C16MES and C18MES, and a similar substance, C14MES, as source substances. It can be concluded that the water solubility of the target substance can be covered by the key water solubility values of its two main components (i.e. 17 g/L and 0.0454 g/L).
Please see read-across justification in section 13.2
See attached justification.

Reason / purpose for cross-reference:

read-across: supporting information

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across: supporting information

Key result

Water solubility:

17 g/L

Temp.:

25 °C

pH:

> 6.2 - < 6.3

Remarks on result:

other: Substance: C16MES (223-676-0)

Key result

Water solubility:

0.045 g/L

Temp.:

25 °C

Remarks on result:

other: Substance C18MES (223-770-1)

Water solubility:

209 g/L

Temp.:

25 °C

Remarks on result:

other: Substance: C14MES (223-675-5)

Water solubility:

ca. 3.7 g/L

Temp.:

25 °C

Remarks on result:

other: Substance: 16SFNa (=C16MES, 223-676-0)

Water solubility:

ca. 0.04 g/L

Temp.:

25 °C

Remarks on result:

other: Substance: 18SFNa (=C18MES, 223-770-1)

Conclusions:

The water solubility of the target substance, reaction mass of sodium methyl 2-sulphooctadecanoate and sodium 1-methoxy-1-oxohexadecane-2-sulphonate, was read-across from the two main components, C16MES and C18MES, and a similar substance, C14MES, as source substances. It can be concluded that the water solubility of the target substance can be covered by the key water solubility values of its two main components (i.e. 17 g/L and 0.0454 g/L).

Description of key information

Data for the main components:

C16MES (RA 223-676-0) The test substance has a water solubility of 17 g/L at 25 ºC.

C18MES (RA 223-770-1) The water solubility of the test material was 0.0454 g/L at 25 ºC .

Colloid Polym Sci 271:780-785 reports water solubilities at 25ºC of C16MES and C18MES to be approx. 3.7 g/L and 0.04 g/L, resp. (these are rough estimates as the method is based on visual interpretation)

Data for a similar substance with lower alkyl chain length:

C14MES (RA 223-675-5) The water solubility was measured to be 209 g/L at 25 ºC.

Key value for chemical safety assessment

Water solubility:

17 g/L

at the temperature of:

25 °C

Additional information

Data for the main components:

C16MES (RA 223-676-0) The test substance has a water solubility of 17 g/L at 25 ºC.

C18MES (RA 223-770-1) The water solubility of the test material was 0.0454 g/L at 25 ºC .

Colloid Polym Sci 271:780-785 reports water solubilities at 25ºC of C16MES and C18MES to be approx. 3.7 g/L and 0.04 g/L, resp. (these are rough estimates as the method is based on visual interpretation)

Data for a similar substance with lower alkyl chain length:

C14MES (RA 223-675-5) The water solubility was measured to be 209 g/L at 25 ºC.

1. pH dependence is not relevant since at all relevant pH values (pH 2 -10), the test substance will be fully ionised.
2. The big differences found in the solubility results between the different chain lengths are supported by the results reported in the Colloid Polym Sci 271:780-785 publication.
3. The solubilities and CMC decreased with increasing hydrophobic chain length.
4. The solubility of a reaction mass is determined based on the separate components which means that 2 separate values are obtained. As the 2 separate values are valid, no new study was conducted on the reaction mass.

Key value for CSA of C16MES is 17000 mg/L