4-benzyloxy-2-nitro-beta-pyrrolidinostyrene

Vapour pressure

Administrative data

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

15/05/2017 - 07/07/2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Version / remarks:

adopted 23/03/2006

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Version / remarks:

24/08/2009

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

effusion method: Knudsen cell

Test material

Test material information

Constituent 1

Reference substance name:

Pyrrolidine, 1-[2-[2-nitro-4-(phenylmethoxy)phenyl]ethenyl]-

Cas Number:

99474-22-3

Molecular formula:

C19H20N2O3

IUPAC Name:

Pyrrolidine, 1-[2-[2-nitro-4-(phenylmethoxy)phenyl]ethenyl]-

Specific details on test material used for the study:

- Analytical purity: > 98.4%
- Lot/batch No.: 0159115
- Expiration date of the lot/batch: 21/02/2018

Results and discussion

Vapour pressure

Vapour pressure 1

Key result

Temp.:

ca. 20 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: calculated from the regression equation

Vapour pressure 2

Key result

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: Calculated from the regression equation

Vapour pressure 3

Temp.:

ca. 75 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: experimental result

Vapour pressure 4

Temp.:

ca. 90 °C

Vapour pressure:

ca. 0.002 Pa

Remarks on result:

other: experimental result

Vapour pressure 5

Temp.:

ca. 105 °C

Vapour pressure:

ca. 0.012 Pa

Remarks on result:

other: experimental value

Transition / decomposition

Key result

Transition / decomposition:

no

Any other information on results incl. tables

Observations

 

75°C. At the first measurement of experiment 4, all cells were slightly contaminated. Therefore, the cells were meticulously cleaned and weighed. This weight was used as initial weight for the subsequent measurements. To avoid bias, this measurement was not used for calculations.

90°C. At the second measurement of experiment 5, all cells showed no weight loss. On the basis of the first and third measurement the second measurement was defined as outlier. To avoid bias, this measurement was not used for calculations.

105°C. At the first, second and third measurement of experiment 6, cell 1 and 3 were slightly contaminated. Therefore, the cells were meticulously cleaned and weighed. This weight was used as initial weight for the subsequent measurements. To avoid bias, this measurement was not used for calculations.

150°C. At the first measurement of experiment 9, all cells were empty.

 

Evaluation

The measured values for temperature and vapour pressure were evaluated as follows:

Parameter	T	Mean P	1/T	log P
Unit	K	Pa	1/K	log Pa
Values	348.2	4.55E-04	2.8719E-03	-3.3415
	363.2	2.46E-03	2.7533E-03	-2.6095
	378.2	1.19E-02	2.6441E-03	-1.9239

 

A graph with log P vs. 1/T was plotted. Since the values were correlated by a linear relation, the data could be fitted by linear regression.

 

Parameters of Linear Regression

Parameter	Value
Slope	-6222.3
Intercept	14.5265
CorrelationCoefficient r	-1.0000
Coefficient ofDeterminationr^2	1.0000

 

 

Results

Test Item

The following vapour pressures were determined experimentally and considered as valid (mean and standard deviation given):

Experimentally Determined Vapour Pressures

T	T	P	Stand. Dev. P	RSD P
°C	K	Pa	Pa	%
75.0	348.2	4.55E-04	9.47E-05	20.8%
90.0	363.2	2.46E-03	4.76E-04	19.4%
105.0	378.2	1.19E-02	2.83E-03	23.8%

Stand. Dev. = Standard Deviation; RSD = Relative Standard Deviation

 

For the test item, the following vapour pressures at 20°C and at 25°C were calculated from the regression equation:

 

Vapour pressure at 20°C:	2.00* 10^-07Pa
Vapour pressure at 25°C:	4.54* 10^-07Pa

 

The linear regression of log P vs. 1/T gave a correlation coefficient r of - 1.0000, showing good repeatability and precision. Therefore, the determination is considered as valid.

 

Positive Control

 

Vapour pressure (positive control) at 30°C:	2.03*10^-1Pa
Criteria for thevapourpressure of the positive control at 30°C	1.44*10^-1± 0.1Pa

The vapour pressure met the validity criteria. Therefore the study can be considered as valid.

Applicant's summary and conclusion

Conclusions:

For the test item, the following vapour pressures at 20 °C and at 25 °C were calculated from the regression equation:
-       Vapour pressure at 20°C: 2.00E-07 Pa
-       Vapour pressure at 25°C: 4.54E-07 Pa

Executive summary:

The vapour pressure of the test item was determined according to OECD 104 resp. EU A.4 using the effusion method (weight loss; GLP study).

Vapour pressure was examined ateight different temperatures. Three temperatures could be evaluated as they showed reproducible weight loss. For these temperatures, 1/T was plotted against log (P).

Experiment	T	MeanP	Stand. Dev. P	RSD P
No.	K	Pa	Pa	%
4	348.2	4.55E-04	9.47E-05	20.8%
5	363.2	2.46E-03	4.76E-04	19.4%
6	378.2	1.19E-02	2.83E-03	23.8%

Stand. Dev. = Standard Deviation; RSD = Relative Standard Deviation

The graph 1/T vs. log (P) shows a straight line with a correlation coefficient of - 1.0000.

For the test item, the following vapour pressures at 20 °C and at 25 °C were calculated from the regression equation:

-       Vapour pressure at 20°C: 2.00E-07 Pa

-       Vapour pressure at 25°C: 4.54E-07 Pa