Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 470-470-3 | CAS number: 9022-75-7
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From 2011-07-05 to 2011-10-05
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Experiment conducted not following OECD guideline.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The determination of the surface tension was accomplished by means of a tensiometer, using the ring method. The force which was required to withdraw a horizontally suspended ring from the surface of the solution is measured.
Based on the concentration dependency the critical micelle concentration (CMC) was interpolated. The critical micelle concentration is defined as the concentration of surfactants at which micelles start to form. Above the CMC almost all additional surfactant added to the system is added to the micelles and therefore not changing the surface tension of the solution. Below the CMC the surface tension strongly depends on the concentration of the surfactant. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: Tensiometer
- Water solubility:
- 7.55 mg/L
- Temp.:
- 20 °C
- Remarks on result:
- other: The pH value is not available.
- Details on results:
- The critical micelle concentration of CHIMEXANE NV in water was calculated from a set of measurements at different concentrations to be 7.55 μg/mL at a test temperature of 20 °C. This concentration is by definition the solubility of a surface active test item in water.
- Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The critical micelle concentration of CHIMEXANE NV in water was calculated from a set of measurements at different concentrations to be 7.55 μg/mL
at a test temperature of 20 °C. This concentration is by definition the solubility of a surface active test item in water. - Executive summary:
The critical micelle concentration of CHIMEXANE NV in water was calculated from a set of measurements at different concentrations to be 7.55 μg/mL at a test temperature of 20 °C. This concentration is by definition the solubility of a surface active test item in water.
- Endpoint:
- water solubility
- Data waiving:
- other justification
- Justification for data waiving:
- other:
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 3 (not reliable)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Principles of method if other than guideline:
- Not applicable
- Type of method:
- flask method
- Water solubility:
- > 1 000 g/L
- Temp.:
- 20 °C
- Remarks on result:
- other: No saturation was achieved - No data on pH
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The values are not experimental results, however the QSAR model is recommended by the ECHA guidance document on information requirements, but no documentation is available in the on-line calculator with regard to validation parameters according to OECD principles.
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- 7.01 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Water solubility:
- 12.72 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubilities of the two main constituents of CHIMEXANE NV were estimated using the QSAR model SPARC v4.5. No data is available with regard to validation parameters according to OECD principles. It is nevertheless an indication of slight solubility in water.
The calculated water solubilities are 7.01 and 12.72 mg/L at 25°C.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The values are not experimental results, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Water solubility:
- 16.09 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 1
- Water solubility:
- 34.31 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Constituent 2
- Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
- Executive summary:
The water solubilities of the two main constituents of CHIMEXANE NV were estimated using the recommended QSAR model Wskowwin v1.42. Results shall be considered with restrictions as the predictions do not take into account properties of surfactants. It is nevertheless considered as an indication of solubility.
The calculated water solubilies are 16.09 and 34.31 mg/L at 25°C.
Referenceopen allclose all
No other information.
Constituent 1:
| Properties for the molecule CCCCCCCCCCCCOCC(CO)O (CCCCCCCCCCCCOCC(CO)O) Conditions: temperature(C)= 25.0 pressure(torr)= 760.0 CAS Number is 1561075 Name is 1,2-Propanediol, 3-(dodecyloxy)- Molecular Weight is 260.4 g/mole
|
Constituent 2:
| Properties for the molecule CCCCCCCCCCCCOCC(CO)OCC(CO)O (CCCCCCCCCCCCOCC(CO)OCC(CO)O) Conditions: temperature(C)= 25.0 pressure(torr)= 760.0 CAS Number is Name is Molecular Weight is 334.5 g/mole
|
Constituent 1
SMILES : CCCCCCCCCCCCOCC(CO)O
MOL FOR: C15 H32 O3
MOL WT : 260.42
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.25
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 4.25
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = 13.60 deg C
Correction(s): Value No Applicable Correction Factors
Constituent 2
SMILES : CCCCCCCCCCCCOCC(CO)OCC(CO)O
MOL FOR: C18 H38 O5
MOL WT : 334.50
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 3.78
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 3.78
Equation Used to Make Water Sol estimate: Log S (mol/L) = 0.693 -0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = 13.60 deg C
Correction(s): Value No Applicable Correction Factors
Description of key information
The critical micelle concentration of the test item of CHIMEXANE NV in aqueous solutions was determined to be 7.55 mg/L.
Key value for chemical safety assessment
- Water solubility:
- 7.55 mg/L
- at the temperature of:
- 20 °C
Additional information
The registered substance exhibits surface active properties which have been confirmed by experimental determination of surface tension. Thus, determination of true water solubility is considered as difficult. An unreliable experimental study on water solubility is available. Two QSAR predictions using Wskowwin and SPARC provide indication of slight solubility of substance main constituents in water. An experimental determination of the critical micelle concentration (CMC) of the registered substance was carried out. The critical micelle concentration was determined by measuring the surface tension of the test item in the concentration range between 0.1 µg/L to 300 µg/L. The critical micelle concentration of the test item of CHIMEXANE NV in aqueous solutions was determined to be 7.55 mg/L.
pH of the solution being not mentioned in the report, the study was considered as reliable with restriction.
This value was considered as the minimum Water Solubility of the Chimexane NV at 20.0°C.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
