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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 213-116-3 | CAS number: 925-21-3
- 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
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- Not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
ACD/I-Lab Web Service
2. MODEL (incl. version number)
(I-Lab 2.0).
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCOC(=O)\C=C/C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
No data
5. APPLICABILITY DOMAIN
No data
6. ADEQUACY OF THE RESULT
The predicted dissociation constant was 3.34 ± 0.10 using ACD/I-Lab Web Service (I-Lab 2.0). In the partition coefficient study, the mobile phase was adjusted to pH 2.2 so the test item was tested in a predominantly non-ionized form.
Cross-reference
- Reason / purpose for cross-reference:
- reference to same study
Reference
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 04 May 2012 and 13 August 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 1.39
- Temp.:
- 30 °C
- pH:
- 2.2
- Details on results:
- Preliminary estimate
The log10 Pow was calculated to be: 2.40
The full KOWWIN calculation is presented in Appendix 1 (Attachment 2 - KOWWIN calculation).
Definitive test
Typical Chromatography can be found in Attachment 3 - Typical Chromatography. - Conclusions:
- The partition coefficient of the test item has been determined to be 24.4, log10 Pow 1.39.
- Executive summary:
An investigation was carried out to assess the partition coefficient of the test material, using the HPLC method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
The partition coefficient of the test item has been determined to be 24.4, log10 Pow 1.39.
Calibration
The retention times of the dead time and the retention times, capacity factors (k'-) and log10 Pow values for the reference standards are shown in the following tables:
Table 1.
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.613 |
1.618 |
1.616 |
Table 2.
Standard |
Retention Time (mins) |
Mean Retention Time (mins) |
Capacity Factor (k’) |
Log10 k’ |
Log10Pow |
|
Injection 1 |
Injection 2 |
|||||
2-Butanone |
2.240 |
2.240 |
2.240 |
0.386 |
-0.413 |
0.3 |
Benzyl alcohol |
2.877 |
2.877 |
2.877 |
0.78 |
-0.108 |
1.1 |
Benzonitrile |
3.411 |
3.411 |
3.411 |
1.111 |
4.58 x 10-2 |
1.6 |
Benzene |
7.293 |
7.293 |
7.293 |
3.514 |
0.546 |
2.1 |
Toluene |
12.770 |
12.765 |
12.767 |
6.902 |
0.839 |
2.7 |
Naphthalene |
19.835 |
19.835 |
19.835 |
11.277 |
1.05 |
3.6 |
Phenanthrene |
58.669 |
58.669 |
58.669 |
35.313 |
1.55 |
4.5 |
Partition coefficient of sample
The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:
Table 3.
Injection |
Retention Time (mins) |
Capacity Factor (k) |
Log10K’ |
Log10Pow |
1 |
3.562 |
1.21 |
8.08 x 10-2 |
1.39 |
2 |
3.562 |
1.21 |
8.08 x 10-2 |
1.39 |
Mean log10 Pow: 1.39
Partition coefficient: 24.4
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- the dissociation constant was predicted using ACD/I-Lab Web Service (I-Lab 2.0).
- GLP compliance:
- yes (incl. QA statement)
Test material
- Reference substance name:
- Butyl hydrogen maleate
- EC Number:
- 213-116-3
- EC Name:
- Butyl hydrogen maleate
- Cas Number:
- 925-21-3
- Molecular formula:
- C8H12O4
- IUPAC Name:
- (2Z)-4-butoxy-4-oxobut-2-enoic acid
- Test material form:
- other: liquid
- Details on test material:
- Description, Identification and Storage Conditions
Sponsor's identification : Butyl Hydrogen Maleate
Description : pale yellow liquid
Lot number : 120224
Purity : ≥95%
Date received : 20 March 2012
Expiry date : 30 March 2013
Storage conditions : room temperature in the dark
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- 3.34
- Remarks on result:
- other: The predicted dissociation constant was 3.34 ± 0.10 using ACD/I-Lab Web Service (I-Lab 2.0).
Applicant's summary and conclusion
- Conclusions:
- The predicted dissociation constant was 3.34 ± 0.10 using ACD/I-Lab Web Service (I-Lab 2.0).
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.