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EC number: 204-625-1 | CAS number: 123-41-1
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
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Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- Estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically accepted calculation method
- 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
- 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:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6, May 2008
- Deviations:
- not applicable
- Principles of method if other than guideline:
- MPBPWIN program (v 1.43): scientifically accepted calculation method for organic chemicals
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: estimated by calculation
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Modified Grain Method (MPBPWIN v1.43), calculated for pure choline hydroxide
- Temp.:
- 25 °C
- Vapour pressure:
- 2 828.4 Pa
- Remarks on result:
- other: Modified Grain Method (MPBPWIN v1.43), calculated for 45 % aqueous solution of choline hydroxide
- Conclusions:
- The vapour pressure of the pure choline hydroxide was calculated to be 1.43 * E-7 Pa at 25 °C using the Modified Grain method of MPBPWIN program v1.43. For the calculation an estimated boiling point of 415.48 °C (Adapted Stein and Brown method) was used.
As the substance is marketed as an 45 % aqueous solution, the vapour pressure was calculated using Raoult´s law and an experimental vapor pressure value for water of 3172.5 Pa at 25 °C, resulting in a calculated vapour pressure of 2828.4 Pa at 25 °C which is in the scientifically expected range as it is close to the vapour pressure of water. - Executive summary:
Intertek estimated the Vapour presure (as well as melting and boiling point) of Choline hydroxide in 2013 (Intertek, 2013) using MPBPWIN program (v 1.43) made available by the U.S. Environmental Protection Agency. This program requires just the input of the chemical structure of the desired compound by SMILES notation. The calculation is done by three different methods: Antoine, Modified Grain and Mackay, whereby the Modified Grain method is preferentially utilized. By taking this method into account and using an estimated boiling point of 415.48 °C, pure choline hydroxide has a vapour pressure of 1.43 * E-7 Pa at 25 °C.
Using Raoult´s law and an experimental vapor pressure value for water of 3172.5 Pa at 25 °C, the vapour pressure of a 45 % solution of choline hydroxide can be calculated to 2828.4 Pa at 25 °C. The result was gained by a scientifically accepted calculation method.
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 14 JUN 2022
- 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)
MPBPWIN v1.44
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
OCCN(O)(C)(C)C
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'. - Guideline:
- other: REACH guidance on QSAR R.6
- Version / remarks:
- May 2008
- 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: MPBMWIN v1.44
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' - Specific details on test material used for the study:
- OCCN(O)(C)(C)C
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Modified Grain Method
- Temp.:
- 25 °C
- Vapour pressure:
- 0 mm Hg
- Remarks on result:
- other: Modified Grain Method
- Conclusions:
- This new calculation was conducted in order to evaluate if the newer available Version of the QSAR model (MPBPWIN v1.44) would calculate the same results as already reported in the study Intertek, 2013. Indeed, the vapour pressure of test item was calculated again to be 1.43 * E-7 Pa at 25 °C using the Modified Grain method of MPBPWIN program v1.44.
- Executive summary:
This new calculation was conducted in order to evaluate if the newer available Version of the QSAR model (MPBPWIN v1.44) would calculate the same results as already reported in the study Intertek, 2013. Indeed, the vapour pressure of test item was calculated again to be 1.43 * E-7 Pa at 25 °C using the Modified Grain method of MPBPWIN program v1.44.
Referenceopen allclose all
Results
Running Choline Hydroxide (CAS: 123-41-1) through the EPISUITEMPBPWINtool gave the following:
Predicted BP = 415.48 °C (Adapted Stein and Brown method)
Predicted MP = 160.24 °C (Weighted method derived from 285.48 for Adapted Joback method and 128.93 for Gold and Ogle method)
Predicted VP = 1.43x10-7 Pa at 25 °C (Modified Grain method using the predicted BP and MP).
The EPISUITEMPBPWINdata file is given in Figure 1.
As the Choline base is a 45 % solution of Choline Hydroxide in water, the individual vapour pressure values for each of the components was used to estimate the vapour pressure of the mixture by multiplying the predicted value by the mole fraction for each of the components and then summing together, with a vapour pressure value used for water of 3172.5 Pa at 25 °C.
moles choline hydroxide = 45/121.18 = 0.3713
moles water = 55/18.02 = 3.0522
total moles = 3.4235
mole fraction choline hydroxide = 0.3713/3.4235 = 0.1085
mole fraction water = 3.0522/3.4235 = 0.8915
VPmix = 0.1085*1.43x10-7+ 0.8915*3172.5 = 2828.4 Pa at 25 °C.
Description of key information
Vapour pressure:
1.43 * E-7 Pa at 25 °C (Modified Grain Method (MPBPWIN v1.44 and v1.43), calculated for pure Choline hydroxide by Intertek, 2013, and Chemservice 2022)
2828.4 Pa at 25°C (Modified Grain Method (MPBPWIN v1.43), calculated for 45 % aqueous solution of choline hydroxide via Raoult´s law by Intertek, 2013)
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
The vapour pressure of test item was calculated to be 1.43 * E-7 Pa at 25 °C using the Modified Grain method of MPBPWIN program v1.43 (by Intertek, 2013) and v1.44 (by Chemservice, 2022).
The newer available version of the QSAR model (MPBPWIN v1.44) provides the same results as already reported in the study Intertek, 2013.
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.
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