1-isocyanato-3-(methylsulfanyl)benzene

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

other information

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

1. SOFTWARE
Individual model MPBPWIN included in the Estimation Programs Interface (EPI) Suite.

2. MODEL (incl. version number)
MPBPWIN v1.43 included in EPISuite v 4.11, 2000 - 2012
The 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 liquid, the model uses the boiling point for estimation:
The following parameters were applied:
- Boiling point: 235.07 °C at 1013 hPa (estimated via adapted Stein and Brown method)

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 165.22 g/mol Benzene, 1-isocyanato-3-(methylthio)- 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):
Benzene, 1-isocyanato-3-(methylthio)- 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. Descriptor domains:
i. Molecular weight: With a molecular weight of 165.22 g/mol Benzene, 1-isocyanato-3-(methylthio)- 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: Not relevant
b. Structural analogues: No information available
i. 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 Benzene, 1-isocyanato-3-(methylthio)- 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.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

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 online in November 2012.

GLP compliance:

no

Type of method:

other: QSAR calculation

Test material

Test material information

Constituent 1

Reference substance name:

1-isocyanato-3-(methylsulfanyl)benzene

EC Number:

626-058-2

Cas Number:

28479-19-8

Molecular formula:

C8H7NOS

IUPAC Name:

1-isocyanato-3-(methylsulfanyl)benzene

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

7.6 Pa

Remarks on result:

other: Modified Grain method

Any other information on results incl. tables

Validity of the model:

1. Defined Endpoint: Vapour pressure

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

3. Applicability domain: Because an experimental melting point and calculated boiling point is available for 1,8-Naphthylenediamine the applicablity domain is just described by the molecular weight range. With a molecular weight of 165.22 g/mol the substance is within the applicable range of 16 - 943 g/mole.

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 Benzene, 1-isocyanato-3-(methylthio)- 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.

Applicant's summary and conclusion

Conclusions:

The QSAR determination of the vapour pressure of Benzene, 1-isocyanato-3-(methylthio)- using the model MPBPWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value 7.6 Pa at 25 °C. The predicted value can be considered reliable yielding a useful result for further assessment.

Executive summary:

The vapour pressure of Benzene, 1-isocyanato-3-(methylthio)- was predicted using the QSAR calculation of the Estimation Programm Interface EPI-Suite v4.11. Using the modified Grain method, the vapour pressure was estimated to be 7.6 Pa at 25 °C (Heilkenbrinker, 2017). The predicted value can be considered reliable yielding a useful result for further assessment.