Propane, 1,1,2,2,3,3-hexafluoro-1-[(1,2,2-trifluoroethenyl)oxy]-3-(trifluoromethoxy)-

Henry's Law constant

Administrative data

Endpoint:

Henry's law constant

Type of information:

experimental study

Adequacy of study:

key study

Study period:

August 28 2013 - September 19 2013

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Test procedure in accordance with generally accepted scientific standards and described in sufficient detail

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Test guideline

Qualifier:

no guideline available

Principles of method if other than guideline:

This experiment followed an ESA-developed protocol and the two measurements were done under GLP, but there is no guideline for HLC experiments. The result is not a calculation, but is the proper definition of HLC (vapor phase concentration over a water solution divided by the concentration in that solution).

GLP compliance:

yes

Test material

Test material information

Constituent 1

Reference substance name:

MV 31

IUPAC Name:

MV 31

Details on test material:

- Name of test material (as cited in study report): MV 31
- Substance type: pure active substance
- Physical state: Colorless, clear liquid at room temperature
- Analytical purity: 97.6%
- Expiration date of the lot/batch: 01 May 2018

Results and discussion

Henry's Law constant H

H:

19 300 dimensionless

Temp.:

23 °C

Atm. press.:

760 mm Hg

Any other information on results incl. tables

Test conducted at ambient temperature. Henry's Law constant (HLC) result is reported as a dimensionless ratio of headspace concentration of MV 31 over aqueous phase concentration. Log HLC values measured for Time Point 3 (day 7) were not usable due to a preparation problem. The headspace aliquot results for multiple vials were zero due to a plugged syringe needle. The data from Time Point 3 is not included in the final average calculation for the HLC of MV 31. Time Points 1, 2, and 4, representing equilibration durations of 5, 6, and 8 days, respectively, are reported (Table 3). The average Henry's Law constant for MV 31 was 19300, with %RSD of 13% (Table 1). The Henry's Law constant expressed as log HLC is 4.3, with %RSD of 1.4% (Table 2).

Table 1: Summary of Henry’s Law Constant (HLC) for MV 31

 

Ratio (Headspace: Aqueous)	Replicate	Time point 1 (Five days)	Time point 2 (Six days)	Time point 4* (Eight days)
70 % Headspace	1	19400	22300	21400
	2	19200	21500	20500
	Average	19300	21900	21000
	%RPD	1.0	3.7	4.3
50 % Headspace	1	18400	21700	17500
	2	18700	20100	20500
	Average	18600	20900	19000
	%RPD	1.6	7.7	16
30 % Headspace	1	12600	19300	16900
	2	15800	21500	20300
	Average	14200	20400	18600
	%RPD	23	11	18
Intra-Time Point Average % RSD		17400 15	21100 5.3	19500 9.5
Overall Average %RSD		19300 13

 ·       Time Point 3 was not included in the calculation for the HLC due to a preparation error.

Table 2: Summary of Log (HLC) for MV 31

 

Ratio (Headspace: Aqueous)	Replicate	Time point 1 (Five days)	Time point 2 (Six days)	Time point 4* (Eight days)
70 % Headspace	1	4.3	4.3	4.3
	2	4.3	4.3	4.3
	Average	4.3	4.3	4.3
	%RPD	0.11	0.37	0.43
50 % Headspace	1	4.3	4.3	4.2
	2	4.3	4.3	4.3
	Average	4.3	4.3	4.3
	%RPD	0.16	0.77	1.6
30 % Headspace	1	4.1	4.3	4.2
	2	4.2	4.3	4.3
	Average	4.1	4.3	4.3
	%RPD	2.4	1.1	1.9
Intra-Day Average % RSD		4.2 1.7	4.3 0.55	4.3 0.99
Overall Average %RSD		4.3 1.4

 ·       Time Point 3 was not included in the calculation for the HLC due to a preparation erro

Table 3: Individual results of Henry’s Law Constant (HLC) for MV 31

Time point 1, 70% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	3.63	72300
	aliquot 2	3.64	68400
	Average	3.63	70300	19400	4.3
	% RPD	0.39	5.6
Replicate 2	aliquot 1	3.42	69100
	aliquot 2	3.69	67500
	Average	3.56	68300	19200	4.3
	% RPD	7.7	2.4
Time point 1, 50% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	3.36	63800
	aliquot 2	3.22	57700
	Average	3.29	60700	18400	4.3
	% RPD	4.1	10
Replicate 2	aliquot 1	3.13	55500
	aliquot 2	2.85	56100
	Average	2.99	55800	18700	4.3
	% RPD	9.3	0.94
Time point 1, 30% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	2.92	30900
	aliquot 2	2.67	39700
	Average	2.80	35300	12600	4.1
	% RPD	9.2	25
Replicate 2	aliquot 1	3.15	46400
	aliquot 2	2.90	49600
	Average	3.03	48000	15800	4.2
	% RPD	8.3	6.8
Time point 2, 70% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	2.91	65900
	aliquot 2	2.91	63700
	Average	2.91	64800	22300	4.3
	% RPD	0.095	3.3
Replicate 2	aliquot 1	3.01	65500
	aliquot 2	2.89	61000
	Average	2.95	63300	21500	4.3
	% RPD	4.1	7.2
Time point 2, 50% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	3.23	68000
	aliquot 2	2.95	66400
	Average	3.09	67200	21700	4.3
	% RPD	8.9	2.4
Replicate 2	aliquot 1	3.40	68500
	aliquot 2	3.17	63900
	Average	3.29	66200	20100	4.3
	% RPD	7.1	6.9
Time point 2, 30% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	3.13	60500
	aliquot 2	3.12	59800
	Average	3.12	60200	19300	4.3
	% RPD	0.48	1.2
Replicate 2	aliquot 1	3.10	30000^(1)
	aliquot 2	2.90	64400
	Average	3.00	64400	21500	4.3
	% RPD	6.6	NA
(1) Not used in average calculation. The value was statistically determined to be an outlier at a 95% confidence level in relation to all headspace aliquots from TP2, 30% headspace.
Time point 4, 70% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	3.59	77500
	aliquot 2	3.51	74000
	Average	3.55	75800	21400	4.3
	% RPD	2.2	4.7
Replicate 2	aliquot 1	3.50	75400
	aliquot 2	3.78	74200
	Average	3.64	74800	20500	4.3
	% RPD	7.6	1.7
Time point 4, 50% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	4.19	68400
	aliquot 2	3.71	70200
	Average	3.95	69300	17500	4.2
	% RPD	12	2.6
Replicate 2	aliquot 1	3.93	76100
	aliquot 2	3.35	73200
	Average	3.64	74700	20500	4.3
	% RPD	16	4.0
Time point 4, 30% Headspace
		MV 31 Water conc. (ng/mL)	MV 31 Headspace conc. (ng/mL)	HLC	log HLC
Replicate 1	aliquot 1	3.49	54900
	aliquot 2	3.35	60600
	Average	3.42	57700	16900	4.2
	% RPD	4.2	9.9
Replicate 2	aliquot 1	3.64	75100
	aliquot 2	3.62	72600
	Average	3.63	73800	20300	4.3
	% RPD	0.53	3.5

Applicant's summary and conclusion

Conclusions:

The Henry's Law constant (HLC) for MV 31 was determined to be 19300 at 23 °C based on measured concentrations in the headspace phase and water phase. The average log HLC was 4.3.

Executive summary:

The Henry's Law constant of MV 31 was determined by the ratio of headspace concentration over aqueous phase concentration.

Duplicate test vessels were filled with water and dosed with MV 31 gas at three headspace:water ratios (70%, 50% and 30%). The vials were incubated for 5, 6, and 8 days at ambient temperature. Both the headspace and the water phase for each vial were sampled and analyzed in duplicates using gas chromatography/mass spectrometry (GC/MS). The average measured gas phase and water phase concentrations were used to calculate Henry's Law constant for MV 31 for each test vessel.

The average Henry's Law constant for MV 31 was 19300 at 23 °C.

The Henry's Law constant expressed as log HLC is 4.3 at 23 °C. This study was conducted under GLP compliance with accepted method. Therefore, it is considered reliable without restrictions.