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EC number: 617-879-7 | CAS number: 865536-03-4
Water solubility
Administrative data
- 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
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 008
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- yes
- Remarks:
- The test item was filled directly into a HPLC column, Due to the poor solubility of the test item, the concentrations of the collected fractions could not be determined more precisely, as they lie close to or below the limit of quantification of the TOC.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- column elution method
Test material
- Reference substance name:
- bis(11-methyldodecyl) ((((1,3-phenylenebis(methylene)bis(azanediyl))bis(carbonyl) bis(azanediyl))bis(4-methyl-3,1-phenylene) dicarbamate
- Cas Number:
- 865536-03-4
- Molecular formula:
- C52H80N6O6
- IUPAC Name:
- bis(11-methyldodecyl) ((((1,3-phenylenebis(methylene)bis(azanediyl))bis(carbonyl) bis(azanediyl))bis(4-methyl-3,1-phenylene) dicarbamate
- Reference substance name:
- bis(11-methyldodecyl)(4-methyl-1,3-phenylene)dicarbamate
- Molecular formula:
- C35H62N2O4
- IUPAC Name:
- bis(11-methyldodecyl)(4-methyl-1,3-phenylene)dicarbamate
- Reference substance name:
- 11-methyldodecyl (3-(3-(3-(aminomethyl)benzyl)ureido)-4-methylphenyl)carbamate
- Molecular formula:
- C30H46N4O3
- IUPAC Name:
- 11-methyldodecyl (3-(3-(3-(aminomethyl)benzyl)ureido)-4-methylphenyl)carbamate
- Reference substance name:
- 1,1'-(4-methyl-1,3-phenylene)bis(3-(3-(aminomethyl)benzyl)urea)
- Molecular formula:
- C25H30N6O2
- IUPAC Name:
- 1,1'-(4-methyl-1,3-phenylene)bis(3-(3-(aminomethyl)benzyl)urea)
- Test material form:
- solid
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Results and discussion
Water solubility
- Key result
- Water solubility:
- < 0.943 mg/L
- Conc. based on:
- other: DOC values
- Temp.:
- 20 °C
- pH:
- ca. 6
- Details on results:
- The measurements of both flow rates were included in the calculation of the mean.
Table 8.4-a Results
Flow Rate Mean Concentration
(mg/L)
Standard
Deviation
Total Mean
(mg/L)
Total Standard Deviation
24.56 0.7454 0.70755 12.45 0.5635 0.5460 0.6545 0.59842
The carbon content of the test item is 70.55 %. Therefore, the mean of all measurement
corresponds to 0.9428 mg/L test item.
Applicant's summary and conclusion
- Conclusions:
- All samples showed very poor correspondence, because the solubility of the test item lies
to close the LOQ of the DOC. Therefore no precise values could be measured and the
solubility is stated as 0.9428 mg/L (mean of all measurements).
Before applying measurement using DOC, multiple attempts were made to perform a different
way of analysis. No suitable solvent could be found: The test item is insoluble in
methanol, methanol/water 65/35, acetonitrile, ethylacetate, dichloromethane, dimethylformamide,
octane and toluene. Therefore, after consultation with the sponsor, measurement
using DOC determination was chosen.
No significant impact on the assessment of the test item’s behaviour in the environment is
expected from the remaining uncertainty in water solubility. - Executive summary:
In a preliminary study, the solubility of the test item in water was estimated as < 10 mg/L.
As the test item is insoluble in all common solvents, it was not possible to coat diatomaceous
earth. Therefore, the test item was filled as pure solid into a HPLC column.
A flow rate of 24.56 mL/h was set. After discarding the volumes which were collected over
night, fractions were collected and measured. A second run with a flow rate of 12.45 mL/h
was performed likewise. For each run, seven consecutive fractions were collected and analysed.
The measured DOC values showed poor correspondence, because they lay close to the
LOQ of the determination. Therefore, no precise solubility can be determined and the result
was stated as :
< 0.9428 mg/L at 20 ± 0.5 oC
< 0.09428 * 10-6 kg/L (SI units)
(mean of all DOC measurements; content of carbon in test item: 70.55%)
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