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Physical & Chemical properties

Water solubility

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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.

No other information.

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

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

Property Value Property Value
Solubility 7.01 mg/l (water)

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

Property Value Property Value
Solubility 12.72 mg/l (water)
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

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

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.

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.