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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 290-883-0 | CAS number: 90268-78-3
- 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
Vapour pressure
Administrative data
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018-03-23
- 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
EPIWIN software by US-EPA
2. MODEL (incl. version number)
MPBPVPWIN v1.43
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The substance is a organic UVCB manufactured by reaction of butin-2-diol-1,4, sodium hydroxide and propanesultone using water as solvent. The CAS number 90268-78-3 (EC 290-883-0) is associated with the inventory name 2-Butyne-1,4-diol, reaction products with 1,2-oxathiolane 2,2-dioxide and sodium hydroxide (HBOPS-Na), the molecular formula cannot be given. As indicated by the name, there are several reaction products possible, resulting in a variable composition. Below there are the possible individual components with approximate contents listed:
CAS No Content, approx. Name Molecular formula Molecular weight SMILES notation
75032-91-6 48% sodium 3-[(4-hydroxybut-2-yn-1-yl)oxy]propane-1-sulfonate C7H12O5S.Na 230.214 [Na+].OCC#CCOCCCS(=O)(=O)[O-]
3542-44-7 7.6% sodium 3-hydroxypropane-1-sulphonate C3H7O4S.Na 162.14 [Na+].OCCCS(=O)(=O)[O-]
110-65-6 12.6% but-2-yne-1,4-diol C4H6O2 86.0892 OCC#CCO
n/a 31.8% disodium 3-[4-[3-sulfonatopropoxy)but-2-ynox]propane-1-sulfonate (“Dimer”) C10H16Na2O8S2 374.3438 O=S(=O)([O-])CCCOCC#CCOCCCS(=O)(=O)[O-].[Na+].[Na+]
QSAR estimations are performed for all contained structures, weighing will be done using Raoults law using the approximate content of the single substances, estimated as mean of the concentrations ranges of the boundary composition and adjusted to a sum of 100%.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- The complete test sets of experimental data for (melting point, boiling point and) vapour pressure can be downloaded via the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm
5. APPLICABILITY DOMAIN
Estimation accuracy: The accuracy of MPBPWIN's "suggested" VP estimate was tested on a dataset of 3037 compounds with known, experimental VP values between 15 and 30 deg C (the vast majority at 25 or 20 deg C). The experimental values were taken from the PHYSPROP Database that is part of the EPI Suite. For this test, the CAS numbers were run through MPBPWIN as a standard batch-mode run (using the default VP estimation temperature of 25 deg C) and the batch estimates were compared to PHYSPROP's experimental VP. The plot clearly indicates that the estimation error increases as the vapour pressure (both experimental and estimated) decreases, especially when the vapour pressure decreases below 1x10-6 mm Hg (0.0001333 Pa).
The estimation methodology uses the normal boil point to estimate the liquid-phase vapour pressure. For solids, the melting point is required to convert the liquid-phase vapour pressure to the solid-phase vapour pressure. VP estimation error can be introduced by:
(1) poor Boiling Point estimates or values
(2) poor Melting Point estimates or values (for solids)
The 3037 compound test set contains 1642 compounds with available experimental Boiling points and Melting points. For this subset of compounds, the estimation accuracy statistics are (based on log VP):
number = 1642
r2 = 0.949
std deviation = 0.59
avg deviation = 0.32
These statistics clearly indicate that VP estimates are more accurate with experimental BP and MP data.
Estimation domain: The intended application domain is organic chemicals. Inorganic and organometallic chemicals generally are outside the domain.
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that property estimates are less accurate for compounds outside the Molecular Weight range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. These points should be taken into consideration when interpreting model results.
The complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible. The current applicability of the MPBPWIN methodology is best described by its accuracy in predicting vapour pressure as described above in the accuracy section.
6. ADEQUACY OF THE RESULT
The result calculated for the organic substance 2-Butyne-1,4-diol, reaction products with 1,2-oxathiolane 2,2-dioxide and sodium hydroxide respectively its individual constituents seems reasonable. No melting or boiling point has been determined experimentally for the individual constituents, so the estimated results have been used for vapour pressure calculation. Further, due to the magnitude of the result it is considered as adequate.
Data source
Reference
- Reference Type:
- other: estimation software
- Title:
- EPI Suite Version 4.10
- Year:
- 2 018
- Bibliographic source:
- MPBPWIN - three separate methods for VP: Antoine method (1990), modified Grain method (1985) and Mackay method (1985)
Materials and methods
Test guideline
- Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Vapour Pressure is estimated by three methods; all three methods use the boiling point. The first is the Antoine method (see Chapter 14 of W.J. Lyman's book "Handbook of Chemical Property Estimation Methods", Washington, DC: American Chemical Society, 1990). The second is the modified Grain method (see page 31 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985). The third is the Mackay method (see page 31-2 of Neely and Blau's Environmental Exposure from Chemicals, Volume I, CRC Press, 1985).
As the substance is actually an UVCB, vapour pressure was derived for the single constituents, the vapour pressure of the reaction mass was calculated using Raoult's law. - GLP compliance:
- no
- Remarks:
- not required
- Type of method:
- other: QSAR calculation
Test material
- Reference substance name:
- 2-Butyne-1,4-diol, reaction products with 1,2-oxathiolane 2,2-dioxide and sodium hydroxide
- EC Number:
- 290-883-0
- EC Name:
- 2-Butyne-1,4-diol, reaction products with 1,2-oxathiolane 2,2-dioxide and sodium hydroxide
- Cas Number:
- 90268-78-3
- Molecular formula:
- not applicable (UVCB substance)
- IUPAC Name:
- tetrasodium but-2-yne-1,4-diol 3-[(4-hydroxybut-2-yn-1-yl)oxy]propane-1-sulfonate 3-hydroxypropane-1-sulfonate 3-{[4-(3-sulfonatopropoxy)but-2-yn-1-yl]oxy}propane-1-sulfonate
- Test material form:
- solid
Constituent 1
Results and discussion
Vapour pressureopen allclose all
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: for sodium 3-[(4-hydroxybut-2-yn-1-yl)oxy]propane-1-sulfonate
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: for sodium 3-hydroxypropane-1-sulphonate
- Temp.:
- 25 °C
- Vapour pressure:
- 0.331 Pa
- Remarks on result:
- other: for but-2-yne-1,4-diol
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: for disodium 3-[4-[3-sulfonatopropoxy)but-2-ynox]propane-1-sulfonate (“Dimer”)
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.1 Pa
- Remarks on result:
- other: for the registered substance, calculated using Raoult's law
Applicant's summary and conclusion
- Conclusions:
- The study report describes a scientifically accepted calculation method for the vapour pressure using the US-EPA software MPBPWIN v1.43.No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. The result is adequate for the regulatory purpose. As the registered substance is an UVCB consisting of various components which could be rather concretely quantified, 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, using Raoult’s law.
- Executive summary:
The vapour pressure of the substance 2-Butyne-1,4-diol, reaction products with 1,2-oxathiolane 2,2-dioxide and sodium hydroxide (HBOPS-Na) was determined by the computer program MPBPWIN v1.43 (EPIWIN software) by US-EPA (2012). The program calculates the vapour pressure according to three different methods: Antoine, Modified Grain and Mackay. The Modified Grain method is preferentially adopted and therefore the most important one [Lyman, W.J., 1985. In: Environmental Exposure From Chemicals. Volume I., Neely, W.B. and Blau, G.E. (eds), Boca Raton, FL: CRC Press, Inc., Chapter 2]. Therefore, the vapour pressures of the individual constituents were estimated using estimated melting and boiling points, and an ambient temperature of 25 °C is assumed. Then the individual vapour pressures were multiplied by the mole fraction for each of the components and then summing together, using Raoult’s law. The vapour pressure of the registered substance 2-Butyne-1,4-diol, reaction products with 1,2-oxathiolane 2,2-dioxide and sodium hydroxide, was estimated to be 9.95E-02 Pa @25°C.
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.