Quaternary ammonium compounds, N,N,N'-tris(hydroxyethyl)-N,N'-dimethyl-N'-C16-18 (even numbered) and C18 unsatd., alkyltrimethylenedi-, bis(Me sulfates) (salts)

Acute Toxicity: inhalation

Administrative data

Endpoint:

acute toxicity: inhalation

Data waiving:

other justification

Justification for data waiving:

the study does not need to be conducted because exposure of humans via inhalation is not likely taking into account the vapour pressure of the substance and/or the possibility of exposure to aerosols, particles or droplets of an inhalable size

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

appearance / physical state / colour

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From October 27, 2016 to July 03, 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.6303 (Physical State)

Deviations:

no

GLP compliance:

not specified

Specific details on test material used for the study:

Batch number: 23850

Physical state at 20°C and 1013 hPa:

solid

Key result

Form:

solid

Remarks:

Paste

Colour:

Amber colour

Substance type:

organic

Conclusions:

Under the study conditions, physical state of the test substance was determined to be amber coloured solid (paste) at 20˚C and 101.3 kPa.

Executive summary:

A study was conducted to determine the physical appearance of the test substance, Quaternary ammonium compounds, N,N,N'-tris(hydroxyethyl)-N,N'-dimethyl-N'-tallow alkyltrimethylenedi-, bis(Me sulfates) (salts), according to the EPA OPPTS 830.6303 Guideline. Under the study conditions, physical state of the test substance was determined to be amber coloured solid (paste) at 20˚C and 101.3 kPa (Carrillo, 2017).

Cross-reference 2

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From November 20, 2017 to January 11, 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

effusion method: Knudsen cell

Key result

Test no.:

#1

Temp.:

20 °C

Vapour pressure:

0 Pa

Test no.:

#2

Temp.:

25 °C

Vapour pressure:

0 Pa

Sample Weights

The mass of sample in the respective cell is presented in the following table:

Sample weights:

Parameter	Cell empty	Cell + test substance	Cell + test substance + cap	Test substance
Unit	g	g	g	g
Knudsen-cell 1	2.56878	3.95238	4.16481	1.38360
Knudsen-cell 2	2.54534	3.94470	4.12747	1.39936
Knudsen-cell 3	2.54331	3.99460	4.19162	1.45129
Knudsen-cell 4	2.56527	4.18662	4.40666	1.62135

 

Measurement data:

The data of the evaluated experiments is presented in the following tables:

Experiment	1
Nom. Temperature	30	°C
Date and time START		20.11.2017 14:45	21.11.2017 12:55	22.11.2017 12:00
Date and time END		21.11.2017 10:55	22.11.2017 10:55	23.11.2017 11:10
Parameter	Weight m	Weight m	Weight m	Weight m
Unit	g	g	g	g
Knudsen-cell 1	4.16481	4.04783	4.02926	4.01333
Knudsen-cell 2	4.12747	4.03247	3.96959	3.96063
Knudsen-cell 3	4.19162	3.84714	3.78225	3.77800
Knudsen-cell 4	4.40666	3.95082	3.89328	3.88680

  

Measurement data experiment 2

Experiment	2
Nom. Temperature	45	°C
Date and time START		23.11.2017 12:15	27.11.2017 11:20	28.11.2017 12:25
Date and time END		24.11.2017 11:15*	28.11.2017 11:25	29.11.2017 11:25
Parameter	Weight m	Weight m	Weight m	Weight m
Unit	g	g	g	g
Knudsen-cell 1	4.01333	3.94012	3.92259	3.91676
Knudsen-cell 2	3.96063	3.95215	3.94765	3.94688
Knudsen-cell 3	3.77800	3.77519	3.77369	3.77370
Knudsen-cell 4	3.88680	3.88234	3.88058	3.88060

*The samples were stored in an exsiccator after the weighings until start of the next measurement series due to organisational reasons.

 

Measurement data experiment 3

Experiment	3
Nom. Temperature	60	°C
Date and time START		29.11.2017 12:15	30.11.2017 12:30	01.12.2017 11:30
Date and time END		30.11.2017 11:20	01.12.2017 10:35	02.12.2017 08:30
Parameter	Weight m	Weight m	Weight m	Weight m
Unit	g	g	g	g
Knudsen-cell 1	3.91676	3.90665	3.90099	3.89796
Knudsen-cell 2	3.94688	3.94466	3.94354	3.94238
Knudsen-cell 3	3.77370	3.77340	3.77290	3.77204
Knudsen-cell 4	3.88060	3.88010	3.87952	3.87884

   

Measurement data experiment 4

Experiment	4
Nom. Temperature	75	°C
Date and time START		02.12.2017 09:45	03.12.2017 11:38	04.12.2017 12:20
Date and time END		03.12.2017 09:59	04.12.2017 11:30	05.12.2017 11:25
Parameter	Weight m	Weight m	Weight m	Weight m
Unit	g	g	g	g
Knudsen-cell 1	3.89796	3.89205	3.88834	3.88687
Knudsen-cell 2	3.94238	3.94200	3.94039	3.94022
Knudsen-cell 3	3.77204	3.77192	3.77034	3.77035
Knudsen-cell 4	3.87884	3.87880	3.87720	3.87714

 

Measurement data experiment 5

Experiment	5
Nom. Temperature	90	°C
Date and time START		05.12.2017 12:20	06.12.2017 11:30	07.12.2017 12:00
Date and time END		06.12.2017 10:40	07.12.2017 11:10	08.12.2017 10:30*
Parameter	Weight m	Weight m	Weight m	Weight m
Unit	g	g	g	g
Knudsen-cell 1	3.88687	3.88424	3.88288	3.88199
Knudsen-cell 2	3.94022	3.93877	3.93780	3.93729
Knudsen-cell 3	3.77035	3.76910	3.76824	3.76774
Knudsen-cell 4	3.87714	3.87563	3.87465	3.87390

*The samples were stored in an exsiccator after the weighings until start of the next measurement series due to organisational reasons.

 

Measurement data experiment 6

Experiment	6
Nom. Temperature	105	°C
Date and time START		11.12.2017 11:45	12.12.2017 12:40	13.12.2017 12:25
Date and time END		12.12.2017 11:45	13.12.2017 11:30	14.12.2017 11:50*
Parameter	Weight m	Weight m	Weight m	Weight m
Unit	g	g	g	g
Knudsen-cell 1	3.88199	3.87633	3.86972	3.86331
Knudsen-cell 2	3.93729	3.93183	3.92582	3.91925
Knudsen-cell 3	3.76774	3.76310	3.75764	3.75213
Knudsen-cell 4	3.87390	3.86835	3.86166	3.85532

*The samples were stored in an exsiccator after the weighings until start of the next measurement series due to organisational reasons.

Measurement data experiment 7

Experiment	7
Nom. Temperature	120	°C
Date and time START		18.12.2017 12:55	19.12.2017 14:25	20.12.2017 11:55
Date and time END		19.12.2017 13:25	20.12.2017 11:10	21.12.2017 11:20*
Parameter	Weight m	Weight m	Weight m	Weight m
Unit	g	g	g	g
Knudsen-cell 1	3.86331	3.83537	3.82093	3.81191
Knudsen-cell 2	3.91925	3.89067	3.87364	3.86227
Knudsen-cell 3	3.75213	3.72966	3.71244	3.70214
Knudsen-cell 4	3.85532	3.83095	3.80962	3.79998

*The samples were stored in an exsiccator after the weighings until start of the next measurement series due to organisational reasons.

 

Measurement data experiment 8

Experiment	8
Nom. Temperature	135	°C
Date and time START		08.01.2018 12:35	09.01.2018 12:15	10.01.2018 11:55
Date and time END		09.01.2018 11:15	10.01.2018 11:05	11.01.2018 11:15
Parameter	Weight m	Weight m	Weight m	Weight m
Unit	g	g	g	g
Knudsen-cell 1	3.81191	3.79720	3.78858	3.78493
Knudsen-cell 2	3.86227	3.84449	3.83462	3.83112
Knudsen-cell 3	3.70214	3.68645	3.67777	3.67483
Knudsen-cell 4	3.79998	3.78327	3.77450	3.77165

 Observations:

30°C at the first measurement of experiment 1, 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.

30°C at the second measurement of experiment 1, cell 1 was slightly contaminated. Therefore, the cell was 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.

45°C at the first measurement of experiment 2, cell 1 was slightly contaminated. Therefore, the cell was 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 first measurement of experiment 5, cell 1was slightly contaminated. Therefore, the cell was 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 third measurement of experiment 5, 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.

120°C at the third measurement of experiment 7, 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.

Calculation of results

Equation: The vapour pressure was calculation using equation:

Equation parameters

Parameter	Explanation	Source/Value
p	vapour pressure in Pa	to be calculated
m	weight loss in kg	value given in tables is divided by 1000
t	time in s	as given in tables
A	area of aperture in m^2	7.854 * 10^-7m^2
K	correction factor	0.909
R	universal gas constant in J/Mol*K	8.314472
T	temperature in K	as given in tables
M	molecular weight in kg/Mol	0.663

The correction constant is depending on the relation length/radius of the aperture of the Knudsen cell and is stated in the literature as follows:

Correction factor K

Relation	0.2
K	0.909

With the chosen length of the aperture 0.1 mm and the chosen radius 0.5 mm, a relation of 0.2 was calculated, and a correction factor of 0.909 was chosen.

  

Calculation Results

All calculation results are given in the tables below and on the following pages.

In all tables, E-0X represents multiplication with 10^-X. Experiment 1-4 and 8 (nominal temperature 30 – 75 and 135 °C) showed no reproducible weight loss. Therefore they were not used for calculation.

Calculation results experiment 5

Experiment	5
Real Temperature in K	363.2
Real Temperature in °C	90.0
Date of Measurement	06.12.2017 10:40					07.12.2017 11:10			08.12.2017 10:30
Elapsed Time in s	80400					85200			81000
Parameter	Weight loss	to be used		Vapour pressure		Weight loss	to be used	Vapour pressure	Weight loss	to be used	Vapour pressure
Unit	g	yes/no		Pa		g	yes/no	Pa	g	yes/no	Pa
Knudsen-cell 1	0.00263	no				0.00136	yes	3.78E-03	0.00089	yes	2.60E-03
Knudsen-cell 2	0.00145	yes		4.27E-03		0.00097	yes	2.70E-03	0.00051	yes	1.49E-03
Knudsen-cell 3	0.00125	yes		3.68E-03		0.00086	yes	2.39E-03	0.00050	yes	1.46E-03
Knudsen-cell 4	0.00151	yes		4.45E-03		0.00098	yes	2.73E-03	0.00075	yes	2.19E-03
Mean		yes		4.14E-03			yes	2.90E-03		no
Standard deviation:				4.01E-04				6.08E-04
Mean of measured values:				3.518E-03
Standard deviation:				8.744E-04		RSD:	24.9%

If “no” is stated in the respective column: measurement was not considered for the calculation of the mean.

Calculation results experiment 6

Experiment	6
Real Temperature in K	378.2
Real Temperature in °C	105.0
Date of Measurement	12.12.2017 11:45					13.12.2017 11:30			14.12.2017 11:50
Elapsed Time in s	86400					82200			84300
Parameter	Weight loss	to be used		Vapour pressure		Weight loss	to be used	Vapour pressure	Weight loss	to be used	Vapour pressure
Unit	g	yes/no		Pa		g	yes/no	Pa	g	yes/no	Pa
Knudsen-cell 1	0.00566	yes		1.58E-02		0.00661	yes	1.94E-02	0.00641	yes	1.84E-02
Knudsen-cell 2	0.00546	yes		1.53E-02		0.00601	yes	1.77E-02	0.00657	yes	1.88E-02
Knudsen-cell 3	0.00464	yes		1.30E-02		0.00546	yes	1.61E-02	0.00551	yes	1.58E-02
Knudsen-cell 4	0.00555	yes		1.55E-02		0.00669	yes	1.97E-02	0.00634	yes	1.82E-02
Mean		yes		1.49E-02			yes	1.82E-02		yes	1.78E-02
Standard deviation:				1.30E-03				1.69E-03			1.36E-03
Mean of measured values:				1.698E-02
Standard deviation:				1.802E-03		RSD:	10.6%

Calculation results experiment 7

Experiment	7
Real Temperature in K	393.2
Real Temperature in °C	120.0
Date of Measurement	19.12.2017 13:25					20.12.2017 11:10			21.12.2017 11:20
Elapsed Time in s	88200					74700			84300
Parameter	Weight loss	to be used		Vapour pressure		Weight loss	to be used	Vapour pressure	Weight loss	to be used	Vapour pressure
Unit	g	yes/no		Pa		g	yes/no	Pa	g	yes/no	Pa
Knudsen-cell 1	0.02794	yes		7.81E-02		0.01444	yes	4.77E-02	0.00902	yes	2.64E-02
Knudsen-cell 2	0.02858	yes		7.99E-02		0.01703	yes	5.62E-02	0.01137	yes	3.33E-02
Knudsen-cell 3	0.02247	yes		6.28E-02		0.01722	yes	5.68E-02	0.01030	yes	3.01E-02
Knudsen-cell 4	0.02437	yes		6.81E-02		0.02133	yes	7.04E-02	0.00964	yes	2.82E-02
Mean		yes		7.22E-02			yes	5.78E-02		no
Standard deviation:				8.14E-03				9.40E-03
Mean of measured values:				6.500E-02
Standard deviation:				1.022E-02		RSD:	15.7%

If “no” is stated in the respective column: measurement was not considered for the calculation of the mean.

Evaluation

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

Evaluation of calculated values

Parameter	T	Mean p	1/T	log p
Unit	K	Pa	1/K	log Pa
Values	363.2	3.52E-03	2.7533E-03	-2.4537
	378.2	1.70E-02	2.6441E-03	-1.7701
	393.2	6.50E-02	2.5432E-03	-1.1871

In this table, E-0X represents multiplication with 10^-X.

 

Results

TestSubstance: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	%
90.0	363.2	3.52E-03	8.74E-04	24.9%
105.0	378.2	1.70E-02	1.80E-03	10.6%
120.0	393.2	6.50E-02	1.02E-02	15.7%

In this table, E-0X represents multiplication with 10^-X.

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

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

Results Test Substance

Vapour pressure at 20°C:	3.85 * 10^-07Pa
Vapour pressure at 25°C:	8.52 * 10^-07Pa

The linear regression of log p vs. 1/T gave a correlation coefficient r of - 0.9997, showing good repeatability and precision. Therefore, the determination is considered as valid.

 

Positive Control

Results Positive Control

Vapour pressure (positive control) at 30°C:	2.03*10^-1Pa
Criteria for the vapour pressure 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.

 

 

 

 

Conclusions:

Under the study conditions, vapour pressure of the test substance was determined to be at 3.87E-07 Pa and 8.52E10-07 Pa at 20°C and 25°C respectively.

Executive summary:

A study was conducted to determine the vapour pressure of the substance, Quaternary ammonium compounds, N,N,N'-tris(hydroxyethyl)-N,N'-dimethyl-N'-tallow alkyltrimethylenedi-, bis(Me sulfates) (salts), according to the OECD Guideline 104 and EU Method A.4. The vapour pressure of the test substance was determined by the effusion method: Knudsen Cell. Vapour pressure for test substance was determined at eight different temperatures (30, 45, 60, 75, 90, 105, 120 and 135 °C) according to effusion method (weight loss). Experiment 1-4 and 8 (nominal temperature 30 – 75 and 135 °C) showed only a poor reproducible weight loss. When visible contaminations, caused by explosive evaporation of the test substance, were observed, the cells were meticulously cleaned and weighed. This weight was used as initial weight for the subsequent measurements. To avoid bias, these measurements were not used for calculations. Three experiments could be evaluated as they showed relevant and reproducible weight loss. All evaluated experiments showed good reproducibility, giving relative standard deviations of less than 25 % (limit value from the guideline 30 %) and good correlation. Therefore, the result of the test can be considered valid. Under the study conditions, vapour pressure of the test substance was determined to be at 3.87E-07 Pa and 8.52E10-07 Pa at 20°C and 25°C respectively (Krebs, 2018).