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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: The present data are taken from secondary literature (OECD SIDS report), no further details are available and hence, the reliability cannot be assigned.
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to same study
Qualifier:
no guideline followed
Principles of method if other than guideline:
no data
GLP compliance:
not specified
Type of method:
other: no data
Water solubility:
650 g/L
pH:
6 - 7
Remarks on result:
other: Test temperature unknown; also, since the test item consists of only 50% choline chloride, it is possible that the actual water solubility is only 325 g/L.
Conclusions:
Interpretation of results: very soluble (> 10000 mg/L)
The data was gained from a powder only containing 50% choline chloride. Hence, it is possible, that the actual water solubility of choline chloride is not 650 g/L but only 325 g/L.
Also, data was gained from secondary literature referring to company data without proof. So, the results are not considered as reliable, but will be nevertheless used for the assessment of choline chloride until the data from the new, planned experimental study will be available, because the value is in the expected range taking into account the ionic structure and rather small molecular weight, and the classification as "very soluble" is unlikely to change.
Executive summary:

The water solubility of the test item (choline chloride 50 ± 1%, silicic acid ca. 35 % (colloidal), water ca. 15%) was determined to be 650g/L, hence, choline chloride is classified as very soluble.

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
study well documented, meets generally accepted scientific principles, acceptable for assessment
Principles of method if other than guideline:
no guideline available as simple handbook data
GLP compliance:
no
Remarks on result:
other: very soluble in water
Conclusions:
The substance is very soluble in water.
Executive summary:

The water solubility is stated in CRC Handbook of Chemistry and Physics from 2010 (90 e.d.). The test substance is very soluble in water.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
26 NOV 2021
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:
1. SOFTWARE
OECD QSAR toolbox v4.5

2. MODEL (incl. version number)
WSKOW v1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[Cl-].C[N+](C)(C)CCO

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the QMRF attached under 'Attached justification'.

5. APPLICABILITY DOMAIN
Please refer to the QPRF attached under 'Attached justification'.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSAR R.6, May 2008
Deviations:
not applicable
Principles of method if other than guideline:
- Software tool(s) used including version: OECD QSAR toolbox v4.5, EPI Suite v4.11
- Model(s) used: WSKOW v1.43
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'
Type of method:
other: QSAR estimation
Specific details on test material used for the study:
[Cl-].C[N+](C)(C)CCO
Key result
Water solubility:
1 000 000 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: pH not available since it is a QSAR calculation

When the experimental logKow of -3.77 is used instead of the calculated value of -5.16, the prediction is the same. See details below:



Water Sol: 1e+006 mg/L


SMILES : CN(CL)(C)(C)CCO
CHEM :
MOL FOR: C5 H14 CL1 N1 O1
MOL WT : 139.63
---------------------------------- WSKOW v1.43 Results ------------------------
Log Kow (estimated) : -5.16
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: -3.77 (user entered)


Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)


Correction(s): Value
-------------------- -----
No Applicable Correction Factors


Log Water Solubility (in moles/L) : 2.999
Log Water Solubility (in moles/L) : 0.855 (Applied Upper Limit)
Water Solubility at 25 deg C (mg/L): 1e+006

Conclusions:
The water solubility was predicted using the WSKOW program v1.43 (EPIWIN v4.11). For the water solubility of the substance is predicted 1E+06 mg/L .
Executive summary:

The water solubility of test item was determined by the computer program WSKOW v1.43 (EPIWIN v4.11). As first step, the program calculated the octanol-water partition coefficient and predicts subsequently the water solubility of the chemical compound. If relevant, the software utilizes different factors in these predictions. For the water solubility of test item was calculated 1E+06 mg/L.

Description of key information

Water solubility: 650 g/L (choline chloride 50 ± 1%, silicic acid ca. 35 % (colloidal), water ca. 15 %), very soluble based on handbook data and 1000 g/L based on calculation

Key value for chemical safety assessment

Water solubility:
650 g/L

Additional information

The water solubility of the test item was addressed via evaluation of different sources: Handbook data, calculation and assessment of secondary literature.


In general, the calculation leads to a solubility of 1000 g/L which is in line with the handbook data, which state that the substance is very soluble in water. The experimental data from the secondary literature confirms that fact as here a water solubility of 650 g/L for the test item is stated. All these values are in the expected range taking into account the ionic structure and rather small molecular weight, and the classification as "very soluble" applies.


Based on the above considerations no datagap is identified and the lowest value of 650 g/L (which is of course still very soluble) can be used for the chemical safety assessment.