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EC number: 208-385-9 | CAS number: 526-18-1
- 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
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:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE:
The Estimation Programs Interface (EPI) SuiteTM
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Oc1c(C(=O)Nc2ccc(O)cc2)cccc1
CAS no. 526-18-1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Melting point
- Unambiguous algorithm: MPBPWIN estimates melting point by two different methods. The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).
The Joback adaptation in MPBPWIN is an extension of the original method to include the same groups as in the adapted Stein and Brown boiling point method. In addition, MPBPWIN also uses melting point correction factors for specific structures. A complete list the group descriptors and coefficient values can be seen in the Appendix F of MPBPWIN dossier, available on-line at http://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface.
The second estimation method (Gold and Ogle, 1969), simply relates melting point (Tm) to boiling point (Tb) as follows (both values in K):
Tm = 0.5839 Tb
MPBPWIN averages the adapted Joback and the Gold and Ogle estimates and reports the average estimate as well as both individual estimates.
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
- Appropriate measures of goodness-of-fit and robustness and predictivity: r^2 = 0.63; std deviation = 63.9ºC; avg deviation= 48.6ºC
- Mechanistic interpretation: mean value
5. APPLICABILITY DOMAIN
- Descriptor domain: The complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible.
6. ADEQUACY OF THE RESULT
The estimation is considered acceptable - Reason / purpose for cross-reference:
- (Q)SAR model reporting (QMRF)
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Gold, P.I. and Ogle, G.J. 1969. Estimating thermophysical properties of liquids. Part 4 - Boiling, freezing and triple-point temperatures. Chem. Eng. 76: 119
- Joback, K.G. 1982. A Unified Approach to Physical Property Estimation Using Multivariate Statistical Techniques. Stevens Institute of Technology, submitted to the Dept. of Chem. Eng. for M.S. Degree at the Massachusetts Institute of Technology in June 1984. (see also: Reid et al., 1987)
- 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. - Specific details on test material used for the study:
- Smiles: Oc1c(C(=O)Nc2ccc(O)cc2)cccc1
- Key result
- Melting / freezing pt.:
- 188.38 °C
- Remarks on result:
- other: QSAR predicted value
- Conclusions:
- Melting point based on Experimental database form Joback; Gold, Ogle Methods: 179ºC
Estimated value for melting point: 248.93ºC
Selected value for melting point as the most adequate by EPIsuit software: 188.38ºC
Reference
MPBPWIN v.1.43 predictec that Osalmid has a melting point of 188.38ºC estimated as a weighted value from the melting point values.
The following data are considered in this estimation:
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 148.02 deg C (Gold and Ogle Method)
Mean Melt Pt : 248.93 deg C (Joback; Gold,Ogle Methods)
Selected MP: 188.38 deg C (Weighted Value)
Description of key information
1. SOFTWARE:
The Estimation Programs Interface (EPI) SuiteTM
2. MODEL (incl. version number)
MPBPWIN v1.43 (September 2010)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Oc1c(C(=O)Nc2ccc(O)cc2)cccc1
CAS no. 526-18-1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Melting point
- Unambiguous algorithm: MPBPWIN estimates melting point by two different methods. The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).
The Joback adaptation in MPBPWIN is an extension of the original method to include the same groups as in the adapted Stein and Brown boiling point method. In addition, MPBPWIN also uses melting point correction factors for specific structures. A complete list the group descriptors and coefficient values can be seen in the Appendix F of MPBPWIN dossier, available on-line at http://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface.
The second estimation method (Gold and Ogle, 1969), simply relates melting point (Tm) to boiling point (Tb) as follows (both values in K):
Tm = 0.5839 Tb
MPBPWIN averages the adapted Joback and the Gold and Ogle estimates and reports the average estimate as well as both individual estimates.
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
- Appropriate measures of goodness-of-fit and robustness and predictivity: r^2 = 0.63; std deviation = 63.9ºC; avg deviation= 48.6ºC
- Mechanistic interpretation: mean value
5. APPLICABILITY DOMAIN
- Descriptor domain: The complete training sets for MPBPWIN's estimation methodology are not available. Therefore, describing a precise estimation domain for this methodology is not possible.
6. ADEQUACY OF THE RESULT
The estimation is considered acceptable
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 188.38 °C
Additional information
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.
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