9-Octadecenamide, N-[(1S,2S,3R)-2,3-dihydroxy-1-(hydroxymethyl)heptadecyl]-, (9Z)-

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

2017-10-23 to 2017-10-25

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

other: CIPAC MT 157.1 (1995)

GLP compliance:

no

Key result

Water solubility:

< 10 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

10 mg/L

Incubation duration:

> 10 min

Temp.:

20 °C

Remarks on result:

other: for this preliminary test pH was not measured

Results of the Test with Volumetric Flasks

                  Stirred overnight at 20 °C

 

Test item (nominal 10 mg) [mg]	Volume of water [mL]	Test item concentration (nominal) [mg/L]	Homogenous solution (visual) [yes/no]
10.012	100	100.12	no
10.028	250	40.112	no
10.100	500	20.200	no
10.000	1000	10.000	no^1

 

1)   Still no homogenous solution after additional stirring for 21 h at room temperature; not even a significant amount of the used test item was observed to be dissolved

Conclusions:

The water solubility at 20 °C is below 10mg/l.

Executive summary:

The water solubility of Ceramide IIIb was determined according to CIPAC MT 157.1 by shaking with assigned amounts of water with visual observation of turbidity.

The water solubility was measured to be below 10mg/l at 20 °C.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-01-11

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

see also attached pdf for justification

1. SOFTWARE
EPI 4.11

2. MODEL (incl. version number)
EPI WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(C(O)CCCCCCCCCCCCCC)O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
see attached pdf for description

5. APPLICABILITY DOMAIN
see attached pdf for description

6. ADEQUACY OF THE RESULT
As the measurement of water solubility is extremely difficult for it's low value, QSAR estimation is sufficient for classification and risk assessment.

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation using EPISUITE v4.11 software.

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

used for calculation
SMILES : CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(C(O)CCCCCCCCCCCCCC)O

Key result

Water solubility:

0 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: QSAR estimation

Conclusions:

The water solubility was estimated (WSKOW v1.42) to be 1.8x10exp-8 mg/L.

Executive summary:

The water solubility of Ceramide IIIb was estimated with EPI WSKOW v1.42. The substance is within the applicability domain of the model.

The water solubilty is 1.8x10exp-8 mg/L at 25 °C.

Description of key information

In a reliable test, the water solubility of Ceramide IIIb was determined according to CIPAC MT 157.1 by shaking with assigned amounts of water with visual observation of turbidity.

The water solubility was measured to be below 10mg/l at 20 °C.

The water solubility of Ceramide IIIb was estimated with EPI WSKOW v1.42. The substance is within the applicability domain of the model.

The water solubilty is 1.8x10exp-8 mg/L at 25 °C.

According to the outcome of QSAR estimation, the water solubility of the substance is too low to be measured with conventional analytical techniques. For the purpose of risk assessment and classification, the value from the QSAR estimation is sufficient.

Key value for chemical safety assessment

Water solubility:

0 mg/L

at the temperature of:

25 °C