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Diss Factsheets

Administrative data

Endpoint:
water solubility
Type of information:
other: observations and calculation using software
Adequacy of study:
key study
Study period:
14, 18 September 2007
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2007
Report date:
2007

Materials and methods

Test guidelineopen allclose all
Qualifier:
equivalent or similar to guideline
Guideline:
EU Method A.6 (Water Solubility)
Deviations:
yes
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
yes
Principles of method if other than guideline:
The calculation was performed using computer based specialist estimation software WSKOW, version 1.41, © 2000, U.S. Environmental Protection Agency.
GLP compliance:
yes (incl. QA statement)
Remarks:
Date of inspection: 30 August 2005 Date of Signature: 21 November 2005
Type of method:
flask method

Test material

Constituent 1
Chemical structure
Reference substance name:
trimethyl[3-(octadecyloxy)propyl]azanium chloride
EC Number:
700-414-8
Cas Number:
23328-71-4
Molecular formula:
C24H52ClNO
IUPAC Name:
trimethyl[3-(octadecyloxy)propyl]azanium chloride
Constituent 2
Reference substance name:
1-Propanaminium, N,N,N-trimethyl-3-(octadecyloxy)-, chloride
IUPAC Name:
1-Propanaminium, N,N,N-trimethyl-3-(octadecyloxy)-, chloride
Details on test material:
- Name of test material (as cited in study report): 3-Octadecyloxypropyl-N,N,N-trimethylammonium chloride
- Molecular formula (if other than submission substance): Not applicable
- Molecular weight (if other than submission substance): Not applicable
- Smiles notation (if other than submission substance): Not applicable
- InChl (if other than submission substance): Not applicable
- Structural formula attached as image file (if other than submission substance): Not applicable
- Substance type: white solid
- Physical state: solid
- Analytical purity: Not reported
- Impurities (identity and concentrations): Not reported
- Composition of test material, percentage of components: Not reported
- Isomers composition: Not reported
- Purity test date: Not reported
- Lot/batch No.: Exp. I-070518
- Expiration date of the lot/batch: Not reported
- Radiochemical purity (if radiolabelling): Not applicable
- Specific activity (if radiolabelling): Not applicable
- Locations of the label (if radiolabelling): Not applicable
- Expiration date of radiochemical substance (if radiolabelling): Not applicable
- Stability under test conditions: Not reported.
- Storage condition of test material: room temperature in the dark
- Other: Not reported.

Results and discussion

Water solubility
Water solubility:
>= 6 720 - <= 6 800 mg/L
Temp.:
20 °C
Details on results:
Visual Estimation
The results are shown in the Table 2. As a overall result, water solubility is in the rangeof 6.72 x 1.00E+03 and 6.80
x 1.00E+03 mg/l.

Atom/Fragment Contribution
The computer based estimate for the test material gave a water solubility value of 4.333 x 1.00E-02 mg/l at 25°C.

Any other information on results incl. tables

Table 2

Sample Number

Observations

Water Solubility (mg/l)

1

No visible excess material

6.61 x 103

2

No visible excess material

6.72 x 103

3

Excess test material present

6.80 x 103

4

Excess test material present

6.90 x 103

Discussion

During preliminary water solubility trials it was discovered that excess test material could not be removed from saturated test solutions. A combination of filtration (as low as 0.2 µm) and centrifugation (at speeds up to 40000 G) could not remove the excess test material. Method A6/105 states that test solutions should be free and clear from undissolved test material prior to subsequent analysis.

Different loading rates were also attempted to prevent emulsification of the test solution. Even at double the water solubility (by visual inspection) emulsification was evident.

The standard method for water solubility was deemed not appropriate and therefore estimated by visual inspection and computer-based estimation software.

It is possible that the test material had not reached saturation equilibrium during the visual estimation as impurities/degradation products may have influenced the results.

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): soluble (1000-10000 mg/L)
Using a visual estimation technique, the test material has been determined to have a water solubility in the range 6.72 x 1.00E+03 and 6.80
x 1.00E+03 mg/l at 20.0 ± 0.5°C. Using an atom/fragment contribution method, the water solubility has been estimated to be 4.333 x 1.00E-02 mg/l at 25°C.
Executive summary:

In the range 6.72 x 1.00E+03 and 6.80 x 1.00E+03

mg/l of solution at 20.0 ± 0.5°C, based on the flask method, Method A6 of Commission Directive 92/69/EEC and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995. Using an atom/fragment contribution method, the water solubility has been estimated to be 4.333 x 1.00E-02 mg/l at 25°C.