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EC number: 255-673-5 | CAS number: 42131-27-1
- 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
Vapour pressure
Administrative data
Link to relevant study record(s)
- Endpoint:
- vapour pressure
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Vapour Pressure – Isotridecyl isononanoate – T.E.S.T.
1 Substance
1.1 CAS number 42131-27-1
1.2 EC number 255-673-5
1.3 Chemical name
IUPAC 11-Methyldodecyl 7-methyloctanoate
Other Octanoic acid, 7-methyl-, 11-methyldodecyl ester
Other Isotridecyl isononanoate
1.4 Structural formula
1.5 Structure codes
SMILES O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C
InChI InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
Other
Stereochemical features N/A
2 General Information
2.1 Date of QPRF 20 April 2018
2.2 Author and contact details Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD
3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Vapour pressure
Dependent variable VP (mmHg)
3.2 Algorithm (OECD Principle 2)
Model or submodel name US EPA T.E.S.T Vapor pressure at 25°C; Consensus method
Model version 4.2
Reference to QMRF There is no QMRF available and provided by US EPA, respectively.
Predicted values (model result) Vapor pressure at 25°C = 5.49 x 10-6 mmHg (consesnus)
Vapor pressure at 25°C = 2.68 x 10-6 mmHg (group contribution method)
Predicted values (comments) Unit conversion provided by the software
Input for prediction Smiles
Descriptor values Due to the large number of descriptors used all information are attached in the software printout section.
3.3 Applicability domain (OECD Principle 3)
Domains i. Query structure is within the domain of the model
ii. All descriptors of the query structure are within ranges
iii. Considerations on the mechanism domain are not applicable since statistical model
Structural analogues i. CAS 112-10-7, Isopropyl stearate
ii. CAS 142-91-6, Isopropyl palmitate
iii. CAS 110-27-0, Isopropyl myristate
iv. CAS 111-61-5, Ethyl stearate
Consideration on structural analogues With 97.3% the average similarity of the four most similar structures in the training set to the query structure is considered high. Predicted and experimental values of similar structures vary by a factor of up to 17.8 which is above a default factor of 10 often used in traditional risk assessment of environmental chemicals to compensate for uncertainties*. Furthermore the individual models used to form the consensus also all show statistics greater than this value (Hierarchical clustering = 15.5, Group contribution = 11.7, FDA = 19.5, Nearest neighbor= 28.2). Hence concordance between predicted and actual value (accuracy) is considered low.
3.4 The uncertainty of the prediction (OECD principle 4)
High similarity of the structures suggests confidence in the prediction, But the poor concordance highlighted above suggests some uncertainty which is further supported by the MAE (mean absolute error) of the prediction with the training set and the external test set which are both higher than the MAE of the entire set. The group contribution method shows the best statistics with an MAE which is lower than the test set, but not for the external set. Furthermore the variation is also the lowest of the models.
3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
Not applicable since statistical model
4 Adequacy (Optional)
4.1 Regulatory purpose Vapour Pressure endpoint for REACh registration.
4.2 Approach for regulatory interpretation of the model result
Unit conversion provided by the software.
4.3 Outcome The predicted values from all models show poor concordance and error statistics. As a result these values are not individually reported here but the full printouts can be viewed below.
The model with the least unacceptable result is the group contribution model which has the closest concordance of results and the least error from the training set.
The consensus provides the predicted value of 5.49x10-6 mmHg (7.32x10-4 Pa) whereas the group contribution model predicts a value of 2.x10-6 mmHg (3.73x10-4 Pa).
4.4 Conclusion Due to the poor predictions statistics assessed above the models cannot be considered reliable and thus should not be used to form a conclusion.
*Stedeford, T.; Zhao, Q.J.; Dourson, M.L.; Banasik, M.; Hsu, C.H. The application of non-default uncertainty factors in the US EPA’s Integrated Risk Information System (IRIS). Part I: UFL, UFS, and “Other uncertainty factors”. J. Environ. Sci. Heal. C 2007, 25, 245–279. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Principle of test:
QSAR to predict vapour pressure
- Short description of test conditions: n/a
- Parameters analysed / observed: vapour pressure - Temp.:
- 25 °C
- Vapour pressure:
- 0.001 Pa
- Remarks on result:
- other: Consensus model
- Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0 Pa
- Remarks on result:
- other: group contribution model
- Conclusions:
- The predicted values from all models show poor concordance and error statistics. As a result these values are not individually reported here but the full printouts can be viewed below.
The model with the least unacceptable result is the group contribution model which has the closest concordance of results and the least error from the training set.
The consensus provides the predicted value of 5.49x10^-6 mmHg (7.32x10^-4 Pa) whereas the group contribution model predicts a value of 2.x10^-6 mmHg (3.73x10^-4 Pa).
Due to the poor predictions statistics assessed above the models cannot be considered reliable and thus should not be used to form a conclusion. - Endpoint:
- vapour pressure
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- Vapour pressure of Isotridecyl isononanoate – EPI Suite 4.11- MPBPWIN v 1.43
1 Substance
1.1 CAS number 42131-27-1
1.2 EC number 255-673-5
1.3 Chemical name
IUPAC 11-Methyldodecyl 7-methyloctanoate
Other (ISO) Octanoic acid, 7-methyl-, 11-methyldodecyl ester
Other Isotridecyl isononanoate
1.4 Structural formula
1.5 Structure codes
SMILES O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C
InChI InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3
Other
Stereochemical features N/A
2 General Information
2.1 Date of QPRF 20 April 2018
2.2 Author and contact details Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD
3 Prediction
3.1 Endpoint (OECD Principle 1)
Endpoint Vapour Pressure
Dependent variable VP (mmHg)
3.2 Algorithm (OECD Principle 2)
Model or submodel name MPBPWIN
Model version MPBPWIN ™ v1.43
part of EPI Suite™ 4.11
Reference to QMRF There is no QMRF available. Information to EPI Suite™ models can be found in the Help files for the models provided by the EPA. Further information can also be found at the EPI Suite website https://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface.
For information similar to those provided in the QMRF it is also referred to section below MPBPWIN Estimation Methodology, Accuracy, & Domain.
Predicted values (model result) Antoine Method: 1.61x10-3 mm Hg (0.215 Pa)
Modified Grain Method: 1.74x10-3 mmHg (0.232 Pa)
Mackay Method: 3.06x10-3 mmHg ( 0.408 Pa)
Predicted values (comments) According to the MPBPWIN helpfile, for liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates.
Therefore Vapour Pressure = 1.68x10-3 mmHg (0.223 Pa)
Input for prediction Smiles
Measured melting point: none entered
Measured boiling point: 275 °C (study: 272-279°C)
Calculated descriptor values n/a
3.3 Applicability domain (OECD Principle 3)
Domains i. No applicability domain is identified by the software authors; however they do suggest that one domain worth considering would be the minimum and maximum molecular weights of the test set compounds.
The predicted compound is in the Domain of the Test set: 16.04≤ Mr ≤ 943.17
Structural analogues EPISUITE (MPBPWIN) does not provide information on structural analogues due to the nature of the regression algorithm.
Consideration on structural analogues Not applicable, see above.
3.4 The uncertainty of the prediction (OECD principle 4)
The uncertainty is not measurable for individual predictions where the molecular weight lies within the applicability domain, however a detailed explanation of the mean error is reported in the Estimation Methodology, Accuracy, & Domain section below.
3.5 The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
EPISUITE (MPBPWIN) based on regression algorithm
4 Adequacy (Optional)
4.1 Regulatory purpose Partition coefficient endpoint for REACh registration.
4.2 Approach for regulatory interpretation of the model result
No unit conversion necessary (unitless)
4.3 Outcome As the molecular weight of the target molecule is within the applicability domain proposed by the model authors some confidence can be taken from the prediction. Furthermore, the explanatory notes for the model (see below) explain that the use of accurate measured melting and boiling points vastly improve the prediction statistics, affording some confidence in the prediction. Therefore moderate confidence can be placed in the prediction. Also reported below is the output file for a prediction ran without the measured data which can be seen to vastly change the result.
4.4 Conclusion The prediction of vapour pressure as 1.68x10-3 mmHg (0.223 Pa) is considered to be of moderate reliability. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Principle of test: QSAR to predict vapour pressure
- Short description of test conditions: n/a
- Parameters analysed / observed: vapour pressure - Key result
- Temp.:
- 25 °C
- Vapour pressure:
- 0.223 Pa
- Conclusions:
- As the molecular weight of the target molecule is within the applicability domain proposed by the model authors some confidence can be taken from the prediction. Furthermore, the explanatory notes for the model (see below) explain that the use of accurate measured melting and boiling points vastly improve the prediction statistics, affording some confidence in the prediction. Therefore moderate confidence can be placed in the prediction. Also reported below is the output file for a prediction ran without the measured data which can be seen to vastly change the result.
The prediction of vapour pressure as 1.68x10-3 mmHg (0.223 Pa) is considered to be of moderate reliability.
Referenceopen allclose all
Vapour Pressure – Isotridecyl isononanoate – T.E.S.T. |
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1 |
Substance |
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1.1 |
CAS number |
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42131-27-1 |
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1.2 |
EC number |
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255-673-5 |
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1.3 |
Chemical name |
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IUPAC |
11-Methyldodecyl 7-methyloctanoate |
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Other |
Octanoic acid, 7-methyl-, 11-methyldodecyl ester |
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Other |
Isotridecyl isononanoate |
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1.4 |
Structural formula |
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1.5 |
Structure codes |
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SMILES |
O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C |
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InChI |
InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3 |
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Other |
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Stereochemical features |
N/A |
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2 |
General Information |
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2.1 |
Date of QPRF |
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20 April 2018 |
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2.2 |
Author and contact details |
Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD |
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3 |
Prediction |
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3.1 |
Endpoint (OECD Principle 1) |
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Endpoint |
Vapour pressure |
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Dependent variable |
VP (mmHg) |
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3.2 |
Algorithm (OECD Principle 2) |
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Model or submodel name |
US EPA T.E.S.T Vapor pressure at 25°C; Consensus method |
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Model version |
4.2 |
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Reference to QMRF |
There is no QMRF available and provided by US EPA, respectively. |
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Predicted values (model result) |
Vapor pressure at 25°C = 5.49 x 10-6mmHg (consesnus) Vapor pressure at 25°C = 2.68 x 10-6mmHg (group contribution method)
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Predicted values (comments) |
Unit conversion provided by the software |
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Input for prediction |
Smiles |
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|
Descriptor values |
Due to the large number of descriptors used all information are attached in the software printout section. |
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3.3 |
Applicability domain (OECD Principle 3) |
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Domains |
i. |
Query structure is within the domain of the model |
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ii. |
All descriptors of the query structure are within ranges |
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iii. |
Considerations on the mechanism domain are not applicable since statistical model |
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Structural analogues |
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Consideration on structural analogues |
With 97.3% the average similarity of the four most similar structures in the training set to the query structure is considered high. Predicted and experimental values of similar structures vary by a factor of up to 17.8 which is above a default factor of 10 often used in traditional risk assessment of environmental chemicals to compensate for uncertainties*. Furthermore the individual models used to form the consensus also all show statistics greater than this value (Hierarchical clustering = 15.5, Group contribution = 11.7, FDA = 19.5, Nearest neighbor= 28.2). Hence concordance between predicted and actual value (accuracy) is considered low. |
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3.4 |
The uncertainty of the prediction (OECD principle 4) |
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|
|
|
High similarity of the structures suggests confidence in the prediction, But the poor concordance highlighted above suggests some uncertainty which is further supported by the MAE (mean absolute error) of the prediction with the training set and the external test set which are both higher than the MAE of the entire set. The group contribution method shows the best statistics with an MAE which is lower than the test set, but not for the external set. Furthermore the variation is also the lowest of the models. |
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3.5 |
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5) |
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Not applicable since statistical model |
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4 |
Adequacy (Optional) |
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4.1 |
Regulatory purpose |
Vapour Pressure endpoint for REACh registration. |
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4.2 |
Approach for regulatory interpretation of the model result |
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Unit conversion provided by the software. |
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|
|
|
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|
4.3 |
Outcome |
The predicted values from all models show poor concordance and error statistics. As a result these values are not individually reported here but the full printouts can be viewed below. The model with the least unacceptable result is the group contribution model which has the closest concordance of results and the least error from the training set. The consensus provides the predicted value of 5.49x10-6mmHg (7.32x10-4Pa) whereas the group contribution model predicts a value of 2.x10-6mmHg (3.73x10-4Pa). |
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4.4 |
Conclusion |
Due to the poor predictions statistics assessed above the models cannot be considered reliable and thus should not be used to form a conclusion. |
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*Stedeford, T.; Zhao, Q.J.; Dourson, M.L.; Banasik, M.; Hsu, C.H. The application of non-default uncertainty factors in the US EPA’s Integrated Risk Information System (IRIS). Part I: UFL, UFS, and “Other uncertainty factors”. J. Environ. Sci. Heal. C 2007, 25, 245–279. |
Vapour pressure of Isotridecyl isononanoate – EPI Suite 4.11- MPBPWIN v 1.43 |
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1 |
Substance |
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|
|||
|
1.1 |
CAS number |
|
42131-27-1 |
||
|
1.2 |
EC number |
|
255-673-5 |
||
|
1.3 |
Chemical name |
|
|
||
|
|
|
IUPAC |
11-Methyldodecyl 7-methyloctanoate |
||
|
|
|
Other (ISO) |
Octanoic acid, 7-methyl-, 11-methyldodecyl ester |
||
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Other |
Isotridecyl isononanoate |
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1.4 |
Structural formula |
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1.5 |
Structure codes |
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||
|
|
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SMILES |
O=C(OCCCCCCCCCCC(C)C)CCCCCC(C)C |
||
|
|
|
InChI |
InChI=1S/C22H44O2/c1-20(2)16-12-9-7-5-6-8-10-15-19-24-22(23)18-14-11-13-17-21(3)4/h20-21H,5-19H2,1-4H3 |
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Other |
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||
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Stereochemical features |
N/A |
||
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2 |
General Information |
|
|
|||
|
2.1 |
Date of QPRF |
|
20 April 2018 |
||
|
2.2 |
Author and contact details |
Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD |
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|
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3 |
Prediction |
|
|
|||
|
3.1 |
Endpoint (OECD Principle 1) |
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|||
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Endpoint |
Vapour Pressure |
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Dependent variable |
VP (mmHg) |
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3.2 |
Algorithm (OECD Principle 2) |
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|||
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Model or submodel name |
MPBPWIN |
||
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|
|
Model version |
MPBPWIN ™ v1.43 part of EPI Suite™ 4.11 |
||
|
|
|
Reference to QMRF |
There is no QMRF available. Information to EPI Suite™ models can be found in the Help files for the models provided by the EPA. Further information can also be found at the EPI Suite websitehttps://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface. For information similar to those provided in the QMRF it is also referred to section below MPBPWIN Estimation Methodology, Accuracy, & Domain. |
||
|
|
|
Predicted values (model result) |
Antoine Method: 1.61x10-3mm Hg (0.215 Pa) Modified Grain Method: 1.74x10-3mmHg (0.232 Pa) Mackay Method: 3.06x10-3mmHg ( 0.408 Pa) |
||
|
|
|
Predicted values (comments) |
According to the MPBPWIN helpfile, for liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates. Therefore Vapour Pressure = 1.68x10-3mmHg (0.223 Pa)
|
||
|
|
|
Input for prediction |
Smiles Measured melting point: none entered Measured boiling point: 275 °C (study: 272-279°C) |
||
|
|
|
Calculated descriptor values |
n/a |
||
|
3.3 |
Applicability domain (OECD Principle 3) |
||||
|
|
|
Domains |
i. |
No applicability domain is identified by the software authors; however they do suggest that one domain worth considering would be the minimum and maximum molecular weights of the test set compounds. The predicted compound is in the Domain of the Test set: 16.04≤ Mr≤ 943.17 |
|
|
|
|||||
|
|
|||||
|
|
|
Structural analogues |
EPISUITE (MPBPWIN) does not provide information on structural analogues due to the nature of the regression algorithm.
|
||
|
|
|
Consideration on structural analogues |
Not applicable, see above. |
||
|
3.4 |
The uncertainty of the prediction (OECD principle 4) |
||||
|
|
|
|
The uncertainty is not measurable for individual predictions where the molecular weight lies within the applicability domain, however a detailed explanation of the mean error is reported in the Estimation Methodology, Accuracy, & Domain section below.
|
||
|
3.5 |
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5) |
||||
|
|
|
|
EPISUITE (MPBPWIN) based on regression algorithm |
||
|
||||||
4 |
Adequacy (Optional) |
|
|
|||
|
4.1 |
Regulatory purpose |
Partition coefficient endpoint for REACh registration. |
|||
|
|
|
|
|||
|
4.2 |
Approach for regulatory interpretation of the model result |
||||
|
|
|
No unit conversion necessary (unitless) |
|||
|
|
|
|
|||
|
4.3 |
Outcome |
As the molecular weight of the target molecule is within the applicability domain proposed by the model authors some confidence can be taken from the prediction. Furthermore, the explanatory notes for the model (see below) explain that the use of accurate measured melting and boiling points vastly improve the prediction statistics, affording some confidence in the prediction. Therefore moderate confidence can be placed in the prediction. Also reported below is the output file for a prediction ran without the measured data which can be seen to vastly change the result. |
|||
|
|
|
|
|||
|
4.4 |
Conclusion |
The prediction of vapour pressure as 1.68x10-3mmHg (0.223 Pa) is considered to be of moderate reliability. |
Description of key information
three predicitons were made from the models used to assess the endpoint: the MPBPWIN model is prefered due to its taking into account measured melting and boiling point data to come to this conclusion
MPBPWIN:
1.68x10-3mmHg (0.223 Pa)
TEST consensus:
5.49x10-6mmHg (7.32x10-4Pa)
TEST group contribution
2.x10-6mmHg (3.73x10-4Pa).
Key value for chemical safety assessment
- Vapour pressure:
- 0.223 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.
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.