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Vapour pressure

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Reference
Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key 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:
1. SOFTWARE
Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite.

2. MODEL (incl. version number)
MPBPWIN v1.44, 2000 - 2015 (February, 2015) included in EPISuite v 4.11, 2000 - 2012
The Antoine method/ modified Grain method/ Mackay method

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
a. Input for prediction: A SMILES NOTATION/CAS NUMBER 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 considered a liquid under relevant circumstances, the model uses the boiling point for estimation:
The following parameters were applied:
- Melting point: 24.00 °C (Chemsafe 2008, not used for liquids)
- Boiling point: 243.00 °C at 1013 hPa (Lide 2001)

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
a. Defined endpoint: Vapour pressure
b. Unambigous algorithm: The Antoine method/ modified Grain method/ Mackay method equation was used for calculation.
c. Applicability domain: With a molecular weight of 141.60 g/mol the substance is within the applicable range of 16 - 943 g/mol. 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 of the prediction (OECD principle 4):
The SUBSTANCE is not highly complex and the rules applied for the substance 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 141.60 g/mol the SUBSTANCE 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: not relevant
c. Considerations on structural analogues: not relevant

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 2-chloro-4-toluidine falls within the applicability domain described above and the estimation rules applied for the substance appears 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: REACH guidance on QSARs R.6, May 2008
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 Toxics and Syracuse Research Corporation (SRC). © 2000 - 2012 U.S. Environmental Protection Agency for EPI SuiteTM. Published initially online in November 2012.
GLP compliance:
no
Type of method:
other: QSAR
Temp.:
25 °C
Vapour pressure:
0.055 hPa
Remarks on result:
other: Antoine Method
Key result
Temp.:
25 °C
Vapour pressure:
0.053 hPa
Remarks on result:
other: Mean of Antoine & Grain methods
Temp.:
25 °C
Vapour pressure:
0.051 hPa
Remarks on result:
other: Modified Grain Method
Temp.:
25 °C
Vapour pressure:
0.089 hPa
Remarks on result:
other: Mackay Method

Validity of the model:


1. Defined Endpoint: Vapour pressure


2. Unambigous algorithm: The Antoine method/ modified Grain method/ Mackay method equation was used for calculation.


3. Applicability domain: Because an experimental boiling and melting point is available for the substance the applicablity domain is just described by the molecular weight range. With a molecular weight of 141.60 g/mol 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 2-Chloro-4-toluidine falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.

Conclusions:
The QSAR determination of the vapour pressure of 2-Chloro-4-toluidine using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 0.0527 hPa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.
Executive summary:

The vapour pressure of 2-Chloro-4-toluidine was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. The experimental melting point of 24°C (Chemsafe 2008, not used for liquids) and boiling point of 243°C (at 1,013.25 hPa) were taken into account for estimation. Using the Antoine method/ modified Grain method/ Mackay method, the vapour pressure was estimated to be 0.0527 hPa at 25°C. The predicted value can be considered reliable yielding a useful result for further assessment.

Description of key information

Calculated vapour pressure of 3-chloro-p-toluidine equals 0.0527 hPa, calculated at 25 °C (Currenta 2022).

Key value for chemical safety assessment

Vapour pressure:
0.053 hPa
at the temperature of:
25 °C

Additional information