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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 945-909-1 | CAS number: 69415-01-6
- 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
![](https://chesar.echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_physical-and-chemical-properties.png)
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- QSAR Report 2rd September 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- SOFTWARE
/ MODEL (incl. version number)
Mpbpwin v1.43 US EPA EPI SUITE Software
SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Cl/C(Cl)=C(/c2ccc(OCC1CO1)cc2)c4ccc(OCC3CO3)cc4
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Melting Point
- Unambiguous algorithm: Comination of two methods; Joback Group contribution method (Joback 1982; Reid et al. 1987) and Gold and Ogle method (Lyman 1985). An extension the origional Joback method which includes groups adapted by Stein and Brown for Boiling point. Melting Point correction factors are used in specific cases, but were not neccessary for this prediction. The Gold and Ogle method related meling point (Tm) to boiling point (tb) as follows:
Tm = 0.5839 Tb. Units in K
The use of an average of the two predictions provides a more reliable estimate of the melting point of a substance. However, using the MPBPWIN tool, the difference between the two estimates is taken into consideration. If the difference is small, (< 30K) the suggested MP is the average. If the difference is large, the structure type is examined and the estimate uses the method which is deemed more accurate. The tool weights the MP accordingly.
- Defined domain of applicability:
The current applicability of the MPBPWIN methodology is best described by its accuracy in predicting melting point. The complete dataset with experimental values and estimates is available via Internet download http://esc.syrres.com/interkow/EpiSuiteData.htm
- Appropriate measures of goodness-of-fit and robustness and predictivity:
For the current EPI Suite, the accuracy of the "suggested" MPBPWIN melting point estimate was tested on a large dataset of 10,051 compounds containing a diverse mix of simple, moderate and very complex structural compounds (includes many pesticides and pharmaceutical compounds). The dataset was taken from the PHYSPROP Database used by the EPI Suite. Compounds having "decompose" designations with MP values were excluded. The complete dataset with experimental values and estimates is available at http://esc.syrres.com/interkow/EpiSuiteData.htm
Substructure searchable data set of melting point test is available at http://esc.syrres.com/interkow/EpiSuiteData_ISIS_SDF.htm
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
- Descriptor domain:
- Structural and mechanistic domains:
The functional groups and structural featues are present in molecules included in the training set. However, fragment coefficients were not found.
- Similarity with analogues in the training set:
No similarity coefficients were calculated. Hence designation of the reliability at Klimmisch score 2.
- Other considerations (as appropriate):
The PHYSPROP Database contains 3246 compounds designated as liquids or having melting point less than 25oC. In addition, it contains 8225 compounds with melting points greater than 25oC. For these datasets, MPBPWIN predicts the following (assuming compounds with MP of 25oC or less are liquids & compounds with 25oC or greater MP are solids):
For 8225 solid compounds - MPBPWIN predicts 93% of the compounds will be solids
For 3246 liquid compounds - MPBPWIN predicts 70% of the compounds will be liquids
For all 11471 compounds - MPBPWIN correctly predicts the physical state of 86% of all compounds. - Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Method follows European Chemicals Agency Practical Guide on How to Use and Report QSARs Version 3.1
Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH datagaps - GLP compliance:
- no
- Specific details on test material used for the study:
- SMILES : Cl/C(Cl)=C(/c2ccc(OCC1CO1)cc2)c4ccc(OCC3CO3)cc4
CHEM : 2-({4-[2-(4-{[(2RS)-oxiran-2-yl]methoxy}phenyl)-1,1-
dichloroethylidene-2-yl]phenoxy}methyl)oxirane
MOL FOR: C20H18Cl2O4 - Key result
- Melting / freezing pt.:
- 176.74 °C
- Conclusions:
- Selected melting point based on the combination of Joback, Gold and Ogle models is 176.74 degrees C.
Reference
Description of key information
Determination of the melting point/melting range
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 176.74 °C
Additional information
Selected melting point based on the combination of Joback, Gold and Ogle models is 176.74 degrees 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.
![ECHA](/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/echa_logo.png)