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EC number: 810-151-1 | CAS number: 1050477-44-5
- 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
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Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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:
- Justification for type of Information
1. SOFTWARE
Individual modal MPBPWIN included in the Estimation Programs Interface (EPI) Suite.
2. MODEL (incl. version number)
MPBPWIN v1.43 included in EPISuite v 4.11, 2000-2012
modified Grain method
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
a. 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.
b. 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: 195.7 °C (experimentally determined)
-Boiling point: 591.8 °C at 1013 hPa (calculated by MPBPWIN)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
a. Defined endpoint: Vapour pressure
b. Unambigous algorithm: The modified Grain method equation was used for calculation.
c. Applicability domain: With a molecular weight of 432.48 g/mole CN-ethyl-TH-naphthyridin is within the applicable range of 16 - 943 g/mole. 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.
d. Statistical characteristics: Correlation coefficient of the total test set is r2= 0.949.
e. Mechanistic interpretation: The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.
f. The uncertainty ofthe prediction (OECD principle 4):
CN-ethyl-TH-naphthyridin is not highly complex and the rules applied appear appropriate. An individual uncertainty for the investigated substance is not available.
5. APPLICABILITY DOMAIN
a. Domains:
i. Molecular weight: With a molecular weight of 432.48 g/mole CN-ethyl-TH-naphthyridin is within the range of the training set (16 - 943 g/mole).
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
6. ADEQUACY OF THE RESULT
a. Regulatory purpose: The data may be used under any regulatory purpose.
b. 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.
c. Outcome: The prediction of vapour pressure yields a useful result for further evaluation.
d. Adequacy of prediction: The result for CN-ethyl-TH-naphthyridin falls within the applicability domain described above and the estimation rules applied for the substance appear appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
e. Conclusion: The result is considered as useful for regulatory purposes. - Guideline:
- other:
- Version / remarks:
- REACH guidance on QSARs R.6, May 2008
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The Estimation Program Interface (EPI) Suite v4.11 includes the model MPBPWIN for estimating the vapour pressure of organic compounds. The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Taxies and Syracuse Research Corporation (SRC).© 2000-2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published online in November 2012.
- GLP compliance:
- no
- Type of method:
- other: QSAR-estimation
- Specific details on test material used for the study:
- - Melting point: 207 °C (experimentally determined) (for details see chapter 4.2)
- Boiling point: 524 °C at 1013 hPa (calculated) (MPBPWin) - Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: Modified Grain Method
- Conclusions:
- The vapour pressure of CN-ethyl-TH-naphthyridin was predicted using the model MPBPWIN included in the Estimation Programm Interface EPI-Suite v4.11 as 2.6E-10 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.
- Executive summary:
The vapour pressure of CN-ethyl-TH-naphthyridin was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The experimental melting point of 196 °C (mean value) and the calculated boiling point of 592°C (at 1013 hPa) were taken into account for estimation. Using the modified Grain method, the vapour pressure was estimated to be 2.6E-10 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.
Reference
Validity of the model:
1. Defined Endpoint: Vapour pressure
2. Unambigous algorithm: The modified Grain method method equation was used for calculation.
3. Applicability domain: The applicablity domain is just described by the molecular weight range. With a molecular weight of 432.48 g/mole the substance is within the applicable range of 16 - 943 g/mol.
4. Statistical characteristics: Correlation coefficient of the total test set is r2= 0.949.
5. Mechanistic interpretation: The vapour pressure is related to fugacity models describing the distribution of the substance in the environment.
Adequacy of prediction: The result for CN-ethyl-TH-naphthyridin falls within the applicability domain described above and the estimation rules applied for the substance appear appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The vapour pressure of CN-ethyl-TH-naphthyridin was predicted using the model MPBPWIN included in the Estimation Programm Interface EPI-Suite v4.11 as 2.6E-10 Pa at 25 °C.
Key value for chemical safety assessment
- Vapour pressure:
- 0 Pa
- at the temperature of:
- 25 °C
Additional information
The predicted value can be considered reliable yielding a useful result for further assessment.
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.
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