Hexasodium 4,4'-[1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(2-sulphonatophenyl)azo]naphthalene-2,7-disulphonate]

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

1. SOFTWARE: EPIWIN SUITE (US-EPA)

2. MODEL: BPMPWIN v 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : [Na]OS(=O)(=O)c3cc9cc(cc(c9c(c3N=Nc4c(cccc4)S(=O)(=O)O[Na])O)Nc5nc(nc (n5)Nc6ccc(cc6)Nc7nc(nc(n7)CL)Nc8c2c(c(c(cc2cc(c8)S(=O)(=O)O)S(=O)(=O)O[Na])N=Nc1ccccc1S(=O)(=O)O[Na])O)CL)S(=O)(=O)O[Na]
CHEM : 2,7-Naphthalenedisulfonic acid, 4,4'-[1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(
MOL FOR: C44 H25 CL2 N14 O20 S6 Na5
MOL WT : 1447.99

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF
- Defined endpoint: Vapour Pressure
- Unambiguous algorithm: yes
- Defined domain of applicability: no
- Appropriate measures of goodness-of-fit and robustness and predictivity: yes
- Mechanistic interpretation: yes

5. APPLICABILITY DOMAIN
Not specified

6. ADEQUACY OF THE RESULT
All fragments in the molecule are described in the calculations
The results are presented in the result section of the summary.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs and grouping of chemicals, Chapter R.6 (ECHA, 2008)

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

representative structure

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: default temperature

MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match:  no data

SMILES : [Na]OS(=O)(=O)c3cc9cc(cc(c9c(c3N=Nc4c(cccc4)S(=O)(=O)O[Na])O)Nc5nc(nc

(n5)Nc6ccc(cc6)Nc7nc(nc(n7)CL)Nc8c2c(c(c(cc2cc(c8)S(=O)(=O)O)S(=O)(=O)O[Na])N=Nc1ccccc1S(=O)(=O)O[Na])O)CL)S(=O)(=O)O[Na]

CHEM   : 2,7-Naphthalenedisulfonic acid, 4,4'-[1,4-phenylenebis[imino(6-chloro-1,3,5-triazine-4,2-diyl)imino]]bis[5-hydroxy-6-[(

MOL FOR: C44 H25 CL2 N14 O20 S6 Na5

MOL WT : 1447.99

------------------------ SUMMARY MPBVP v1.43 --------------------

Vapor Pressure Estimations (25 deg C):

 (Using BP: 1970.04 deg C (estimated))

 (Using MP: 349.84 deg C (estimated))

   VP:  0 mm Hg (Antoine Method)

     :  0 Pa  (Antoine Method)

   VP:  1.9E-065 mm Hg (Modified Grain Method)

     :  0 Pa  (Modified Grain Method)

   VP:  2E-054 mm Hg (Mackay Method)

     :  0 Pa  (Mackay Method)

 Selected VP:  0 mm Hg (Modified Grain Method)

            :  0 Pa (Modified Grain Method)

 Subcooled liquid VP:  0 mm Hg (25 deg C, Mod-Grain method)

                    :  0 Pa  (25 deg C, Mod-Grain method)

Conclusions:

The calculated vapour pressure is 0 Pa

Reference 2

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

key study

Study period:

09 February 2018 to 15 March 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 104 (Vapour Pressure Curve)

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

GLP compliance:

yes (incl. QA statement)

Type of method:

effusion method: Knudsen cell

Test no.:

#1

Temp.:

75 °C

Vapour pressure:

>= 0.001 - <= 0.001 Pa

Remarks on result:

other: disregarded due to explosive evaporation

Test no.:

#2

Temp.:

90 °C

Vapour pressure:

>= 0.004 - <= 0.004 Pa

Test no.:

#3

Temp.:

105 °C

Vapour pressure:

>= 0 - <= 0 Pa

Test no.:

#4

Temp.:

120 °C

Vapour pressure:

>= 0 - <= 0 Pa

Test no.:

#5

Temp.:

135 °C

Vapour pressure:

>= 0 - <= 0 Pa

Test no.:

#6

Temp.:

150 °C

Vapour pressure:

>= 0 - <= 0 Pa

The results are based on the molecular weight of the substance as sodium salt and as free acid. Detailed results can be found in the attachment.

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

Vapour pressure (positive control) at 30°C:	1.60*10^-1Pa
Criteria for the vapour pressure of the positive control at 30°C	1.44*10^-1± 0.1Pa

Conclusions:

The vapour pressure at 90 °C is 3.94 E-03 to 4.13E-03 Pa.

Executive summary:

The vapour pressure of the substance was determined at six different temperatures (75, 90, 105, 120, 135 and 150 °C) according to OECD 104 resp. EU A.4 using the effusion method (weight loss). Experiment 2-6 (nominal temperature 90 - 150 °C) showed only a poor reproducible weight loss. At 75°C explosive evaporation was observed at the first measurement. Therefore the cells with visible contaminations, caused by explosive evaporation of the test item, 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.

No experiments could be evaluated as they showed no relevant and reproducible weight loss. Therefore the result is indicated as a limit value at 90 °C: 3.94 E-03 to 4.13E-03 Pa.

Description of key information

The vapour pressure of the substance was determined at six different temperatures (75, 90, 105, 120, 135 and 150 °C) according to OECD 104 resp. EU A.4 using the effusion method (weight loss). Experiment 2-6 (nominal temperature 90 - 150 °C) showed only a poor reproducible weight loss. At 75°C explosive evaporation was observed at the first measurement. Therefore the cells with visible contaminations, caused by explosive evaporation of the test item, 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.

No experiments could be evaluated as they showed no relevant and reproducible weight loss. Therefore the result is indicated as a limit value at 90 °C: 3.94 E-03 to 4.13E-03 Pa.

The calculated vapour pressure is 0 Pa.

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

As no definitive value can be derived from the available test data, the vapour pressure selected for risk assessment in a worst case approach is 1.0E-06 Pa, which is the lowest value from the EUSES program.