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EC number: 875-892-5 | CAS number: 1375799-59-9
- 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
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2021-03-15
- 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, MODEL, IDENTIFIERS USED
The vapour pressure (VP) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11. The following parameters were taken for calculation:
• Melting point: 349.84 °C (Adapted Joback Method)
• Boiling point: 713.39 °C at 1013 hPa (Adapted Stein and Brown Method)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Endpoint (OECD Principle 1)
a. Endpoint:
Vapour pressure
b. Dependent variable:
Vapour pressure
Algorithm (OECD Principle 2)
a. Model or sub model name:
Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite.
b. Model version:
MPBPWIN v1.43 included in EPI-Suite v 4.11, 2000 - 2012
c. Reference to QMRF:
QMRF Currenta: 2011-08-08
d. Predicted value (model result):
Vapour pressure: 5.79 x 10-15 Pa at 25 °C.
e. Predicted value (comments):
No information available.
f. Input for prediction:
A SMILES notation was entered in the initial data entry screen. In the structure window, the molecular weight, structural formula and the structure of the input SMILES notation is shown. If available, experimental determined values of melting point and boiling point are taken for input.
g. Descriptor values:
As the substance is a solid, the model uses the melting point and the boiling point for estimation.
The following parameters were applied:
• Melting point: 349.84 °C (Adapted Joback Method)
• Boiling point: 713.39 °C at 1013 hPa (Adapted Stein and Brown Method)
5. APPLICABILITY DOMAIN
a. Domains:
i. Molecular weight:
With a molecular weight of 336.28 g/mol Molidustat Sodium is within the range of the training set (16 - 943 g/mol).
ii. Structural fragment domain:
Regarding the structure, the fragment descriptors used by the program for the estimation of the boiling point are complete and listed in Appendix F of the MPBPWIN help file.
iii. Mechanism domain: no information available
iv. Metabolic domain, if relevant: not relevant
b. Structural analogues: no information available
c. Considerations on structural analogues: no information available
The uncertainty of the prediction (OECD principle 4)
Molidustat Sodium is not highly complex and the rules applied for the substance appear appropriate. An individual uncertainty for the investigated substance is not available.
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5).
No information available.
6. ADEQUACY OF THE RESULT
Regulatory purpose:
The data may be used under any regulatory purpose.
Approach for regulatory interpretation of the model result:
If no experimental data are available the estimated value may be used to fill data gaps needed for hazard and risk assessment. Further the value is used for other calculations.
Outcome:
The prediction of vapour pressure yields a useful result for further evaluation.
Conclusion:
The result is considered as useful for regulatory purposes. - Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: QSAR Derivation
- Key result
- Test no.:
- #1
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Conclusions:
- Using the modified Grain method, the vapour pressure was estimated to be:
5.79 x 10-15 Pa at 25 °C. - Executive summary:
The vapour pressure (VP) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11. The following parameters were taken for calculation:
• Melting point: 349.84 °C (Adapted Joback Method)
• Boiling point: 713.39 °C at 1013 hPa (Adapted Stein and Brown Method)
Using the modified Grain method, the vapour pressure was estimated to be:
5.79 x 10-15 Pa at 25 °C.
Reference
Description of key information
The vapour pressure (VP) of Molidustat Sodium was predicted using the Estimation Program Interface (EPI) Suite version 4.11. The following parameters were taken for calculation:
• Melting point: 349.84 °C (Adapted Joback Method)
• Boiling point: 713.39 °C at 1013 hPa (Adapted Stein and Brown Method)
Using the modified Grain method, the vapour pressure was estimated to be:
5.79 x 10-15 Pa at 25 °C.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °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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