Methyl 4-cyano-5-[[5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methyl-3-pyridyl]azo]-3-methyl-2-thenoate

Vapour pressure

Administrative data

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:

Accepted calculation method

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

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 Inetrface was developed by the US Environmental Agengy's Office of Polluation Prevention and Toxics and Syracuse Research Corporation (SRC). Copyright 200 -2012 U.S. Environmental Agency for EPI SuiteTM. Published online in November 2012.

GLP compliance:

no

Type of method:

other: QSAR

Test material

Test material information

Constituent 1

Reference substance name:

Methyl 4-cyano-5-[[5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methyl-3-pyridyl]azo]-3-methyl-2-thenoate

EC Number:

277-146-9

EC Name:

Methyl 4-cyano-5-[[5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methyl-3-pyridyl]azo]-3-methyl-2-thenoate

Cas Number:

72968-71-9

Molecular formula:

C23H29N7O4S

IUPAC Name:

methyl 4-cyano-5-[[5-cyano-2,6-bis[(3-methoxypropyl)amino]-4-methyl-3-pyridyl]azo]-3-methyl-2-thenoate

impurity 1

Reference substance name:

Unknown impurity

Molecular formula:

not available

IUPAC Name:

Unknown impurity

Test material form:

solid: particulate/powder

Details on test material:

Macrolex Rot B, batch CHA009
Identity and content reported in study 2015/0125/01 (CURRENTA GmbH & Co. OHG; March 3, 2016)
Purity: 99.7 %

Results and discussion

Vapour pressure

Temp.:

25 °C

Vapour pressure:

0 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 is available for 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one the applicablity domain is just described by the molecular weight range. With a molecular weight of 320.35 g/mole 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 14H-benz[4,5]isoquino[2,1-a]perimidin-14-one 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 Macrolex Rot B using the model MPBWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed a value of 8.49E-12 Pa at 25°C. The predicted value can be consiedered reliable for further assessment.

Executive summary:

The vapour pressure of Macrolex Rot B was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v4.11. The experimental melting point of 218.1°C was taken into account for the modified Grain method, the vapour pressure was estimated to be 8.49E-12 Pa at 25°C. The predicted value can be considered as reliable yielding a useful result for further assessment.