Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Diss Factsheets
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: 200-655-4 | CAS number: 67-48-1
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption, other
- Remarks:
- calculation of logKoc for ionized molecule
- 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 acceptable calculation method
- Justification for type of information:
- 1. SOFTWARE
not applicable (please see below)
2. MODEL (incl. version number)
For ionisable chemicals it is possible to apply the equations proposed by Franco and Trapp as explained in the RIVM report “Identification and preliminary analysis of update needs for EUSES2”
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[Cl-].C[N+](C)(C)CCO, See also section 'Test Material'.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Adsorption / desorption of ionizable substances
- Unambiguous algorithm: yes, 1 equation for acids and 1 equation for bases have been developed to calculate the Koc for ionizable substances using the partition coefficient and the (pH and the) pKa value.
- Defined domain of applicability: ionizable substances (either acids or bases)
- Appropriate measures of goodness-of-fit and robustness and predictivity: please refer to original publication Franco and Trapp, 2008
- Mechanistic interpretation: please refer to original publication Franco, A., Trapp, S. (2008). Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals. Environmental Toxicology and Chemistry, Vol. 27, No. 10, pp. 1995–2004.
5. APPLICABILITY DOMAIN
- Descriptor domain: ionizable substances (either acids or bases) with a logKow <= 3
6. ADEQUACY OF THE RESULT
Calculation method determining the Koc for charged molecules based on log Kow (uncharged molecule) and pKa. This value can be used in the derivation of the PNEC sediment freshwater / PNEC sediment marine water and PNEC soil with the equilibrium partitioning method. - Principles of method if other than guideline:
- Calculation method determining the Koc for charged molecules based on log Kow (uncharged molecule) and pKa.
Input parameters:
1. The substance is a base.
2. log Pow (for uncharged molecule) = -3.77
3. pKa = 10.6 (calculation of pKa of Choline (CAS 62-49-7), as best approximation for choline chloride (CAS 67-48-1) - GLP compliance:
- no
- Type of method:
- other: calculation of pH corrected log Koc for ionized molecule
- Media:
- soil
- Specific details on test material used for the study:
- [Cl-].C[N+](C)(C)CCO
- Radiolabelling:
- no
- Remarks:
- not relevant (Calculation)
- Test temperature:
- 25 °C
- Type:
- Koc
- Value:
- 37.6 L/kg
- pH:
- 8
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 1.6 dimensionless
- pH:
- 8
- Temp.:
- 25 °C
- Type:
- Koc
- Value:
- 37.7 L/kg
- pH:
- 7
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 1.6 dimensionless
- pH:
- 7
- Temp.:
- 25 °C
- Type:
- Koc
- Value:
- 37.7
- pH:
- 5
- Temp.:
- 25 °C
- Type:
- log Koc
- Value:
- 1.6 dimensionless
- pH:
- 5
- Temp.:
- 25 °C
- Details on results (HPLC method):
- not relevant for calculations
- Validity criteria fulfilled:
- yes
- Conclusions:
- Choline chloride is the salt of a base. At pH 5 and 7 Koc = 37.7 and at pH 8 Koc = 37.6 L/kg; at pH 5-8 logKoc = 1.6.
- Executive summary:
Choline chloride is the salt of a base. Therefore, Koc values can be calculated at different pH according to the calculation approach of Franco and Trapp. The Koc value at 25°C was nearly the same for the range of pH 5 - 8. This indicates that surrounding pH will not have a great influence on adsorption coefficients of choline chloride. At pH 5 and 7 Koc = 37.7 and at pH 8 Koc = 37.6 L/kg; at pH 5-8 logKoc = 1.6.
Reference
The data refer to the charged molecule.
Description of key information
Calculation according to Franco and Trapp (2008): Koc = 37.7 (logKoc = 1.6) at pH 7 and 25 °C
Key value for chemical safety assessment
- Koc at 20 °C:
- 37.7
Additional information
The organic-normalized sorption coefficient for soil (soil adsorption, Koc) of Choline hydroxide was determined with the computer program from US-EPA (EPIWIN software KOCWIN v2.01; calculated by Chemservice S.A., 2018c, updated 2022). The EPIWIN software KOCWIN v2.01 was used to attest a significant number for soil adsorption. Two different models are used by the QSAR program for this estimation: the Sabljic molecular connectivity (MCI) method as well as with the traditional method which is based on logPow. For the substance Choline chloride the traditional method gives a Koc of 0.0585 L/kg, whereby the MCI method reveals a value of 1.438 L/kg as result. Generally, the MCI method is taken more seriously into account due to the fact, that it includes improved correction factors.
However, due to the fact that Choline chloride is a Quaternary Ammonium Compound (QAC), the adsorption will depend on the cation-exchange capacity of the sorbent and a variety of other parameters. The training set of the KOCWIN software does not include any QACs, therefore, the estimation is outside the prediction domain of the program.
As such, a different model was employed. At environmentally relevant conditions, choline chloride will be present in ionized form (pKa= 10.6 at 25 °C calculated for choline (CAS 62-49-7) as best approximation for choline chloride (CAS 67-48-1), see IUCLID Ch 4.21). Therefore, the adsorption coefficient was calculated according to Franco & Trapp (2008, 2009, 2010), a calculation suitable for ionized molecules, to correct for the charged molecule at pH 5, 7, and 8. This pH range is representative for 98 % of the European soils. The model is not yet validated; in addition, the applicability domain is not clearly defined. Nevertheless, the Koc values of the Franco & Trapp method give a good indication on the adsorption potential of a substance depending on the pH conditions of soil. The method is based on the dissociation constant pKa and the logKow for the uncharged molecule. The Koc value at 25 °C was nearly the same for the range of pH 5 - 8. The resulting Koc at pH 7 is 37.7 L/kg (log Koc: 1.6).
Furthermore, the OECD SIDS Report for Choline Chloride (2005) covers the result of a QSAR prediction in order to determine the Koc of the substance. The prediction itself was performed with SRC PCKOWIN v1.66 by BASF AG (2003). No details about the input are available, however, the unpublished data is considered as reliable with restrictions (Klimisch 2) and is regarded as critical study for the SIDS endpoint. As result, a Koc of 2.34 with a corresponding logKoc of 0.37 is reported. This information is regarded as supporting information to confirm that the test substance possess only a low soil adsorption potential.
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.