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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
weight of evidence
Study period:
From October 27, 2017 to February 27, 2018
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
other: The results are suspected to be influenced due to trapped gas/impurities
Qualifier:
according to guideline
Guideline:
EU Method A.4 (Vapour Pressure)
Deviations:
not specified
GLP compliance:
yes
Type of method:
static method
Key result
Test no.:
#1
Temp.:
ca. 20 °C
Vapour pressure:
ca. 44 - ca. 174 Pa

Results:

Temp / °C

Temp / K

P / mbar

**P / Pa

Run 1

*20

293.15

0.95

95

20.8

293.95

1.022

102.2

29.8

302.95

2.4

240

39.9

313.05

6.7

670

50.0

323.15

14.2

1420

Run 2 (confirmation test)

20.6

293.75

0.7034

70.34

Run 3

*20.0

293.15

0.44

44

20.8

293.95

0.5078

50.78

29.9

303.05

1.2

120

39.9

313.05

3.8

380

50.0

323.15

9.9

990

Run 4

*20.0

293.15

1.74

174

19.7

292.85

1.6

160

29.9

303.05

4.8

480

40.0

313.15

12.6

1260

50.2

323.35

26

2600

* - Determined by extrapolation/ interpolation

** - Calculated

 

Comment

Due to the nature of the sample (sticky paste mixture) it was difficult to degas the material completely or stabilise the test temperature at 20°C. Because of this it was not possible to obtain comparable results, therefore a range of extrapolated values have been reported.

 

Run 1 – 11 g of sample was degassed for 22 h period with a starting vacuum of 0.0039 mbar.

Run 2 – 12.2 g of sample was degassed for 41 h period with a starting vacuum of 0.0025 mbar.

Run 3 – 13.5 g of sample was degassed for 64 h period with a starting vacuum of 0.0026 mbar. 

Run 4 – 9.5 g of sample was degassed for 21 h period with a starting vacuum of 0.0039 mbar. 

Conclusions:
Under the study conditions, the vapour pressure of the test substance was determined to be 44-174 Pa at 20°C.
Executive summary:

A study was conducted to determine the vapour pressure of the test substance using the static method, according to the EU Method A.4, in compliance with GLP. Due to the nature of the sample (sticky paste mixture) it was difficult to degas the material completely or stabilise the test temperature at 20°C. Because of this it was not possible to obtain comparable results, therefore a range of extrapolated values have been reported. Under the study conditions, the vapour pressure of the test substance was determined to be 44 -174 Pa at 20°C (Chilworth, 2018).

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
Since the test substance is a UVCB constituting about 15-25% quaternised amino acids and 60-70% water, <15% mineral salts and <2% free amino acids, the vapoure values were estimated only for the major quaternised amino acids constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids constituents.
Specific details on test material used for the study:
Input data for the model: Representative SMILES of the individual constituents:
1) C12 alkyl chain quaternised alanine: CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(C)C(O)=O)(Cl)
2) C12 alkyl chain quaternised glycine: CCCCCCCCCCCC[N](C)(C)(CC(O)CNCC(O)=O)(Cl)
3) C12 alkyl chain quaternised serine: CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CO)C(O)=O)(Cl)

See section 1.2 for composition details.
Key result
Test no.:
#1
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: QSAR prediction by EPI Suite
Remarks:
MPBPVP model - Modified Grain Method - Weighted average value

QSAR prediction full results

Chemical names SMILES Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) VP (Pa) VP*xi (Pa) Domain evaluation
Alanine and C12 alkyl chain CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(C)C(O)=O)(Cl) 0.380909 2.22E-18 8.46E-19 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
Glycine and C12 alkyl chain CCCCCCCCCCCC[N](C)(C)(CC(O)CNCC(O)=O)(Cl) 0.447350 3.20E-18 1.43E-18 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
Serine and C12 alkyl chain CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CO)C(O)=O)(Cl) 0.171742 3.87E-19 6.65E-20 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
    1.000000   2.34E-18  

 

VP
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCN(C)(C)(CC(O)CNC(C)C(=O)(O))(CL)      
CHEM  :       
MOL FOR: C20 H43 CL1 N2 O3    MW (Training set) MW (Validation)
MOL WT : 395.03 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 706.39 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 298.80 deg C (Gold and Ogle Method)      
Mean Melt Pt : 324.32 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 337.08 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 706.39 deg C (estimated))      
 (Using MP: 337.08 deg C (estimated))      
   VP: 1.79E-029 mm Hg (Antoine Method)      
     : 2.38E-027 Pa (Antoine Method)      
   VP: 1.67E-020 mm Hg (Modified Grain Method)      
     : 2.22E-018 Pa (Modified Grain Method)      
   VP: 1.88E-016 mm Hg (Mackay Method)      
     : 2.5E-014 Pa (Mackay Method)      
 Selected VP: 1.67E-020 mm Hg (Modified Grain Method)     VP cut off
            : 2.22E-018 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 5.83E-017 mm Hg (25 deg C, Mod-Grain method)      
                    : 7.78E-015 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 13 | -CH2-            |  24.22 | 314.86      
 Group | 2 | >CH-             |  11.86 |  23.72      
 Group | 1 | -Cl              |  34.08 |  34.08      
 Group | 1 | -COOH (acid)     | 169.83 | 169.83      
 Group | 1 | >NH (nonring)    |  45.28 |  45.28      
 Group | 1 | -OH (secondary)  |  80.63 |  80.63      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
 Corr | 1 | Amino/acid [2]   | 160.00 | 160.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1454.50      
RESULT- corr | BOILING POINT in deg Kelvin | 979.55      
            | BOILING POINT in deg C      | 706.39      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 13 | -CH2-            |  11.27 | 146.51      
 Group | 2 | >CH-             |  12.64 |  25.28      
 Group | 1 | -Cl              |  13.55 |  13.55      
 Group | 1 | -COOH (acid)     | 155.50 | 155.50      
 Group | 1 | >NH (nonring)    |  52.66 |  52.66      
 Group | 1 | -OH (secondary)  |  44.45 |  44.45      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
 Corr | 1 | Amino/acid [2]   | 120.00 | 120.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 1000.05      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCN(C)(C)(CC(O)CNCC(=O)(O))(CL)      
CHEM  :       
MOL FOR: C19 H41 CL1 N2 O3    MW (Training set) MW (Validation)
MOL WT : 381.00 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 701.78 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 296.11 deg C (Gold and Ogle Method)      
Mean Melt Pt : 322.97 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 336.41 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 701.78 deg C (estimated))      
 (Using MP: 336.41 deg C (estimated))      
   VP: 4.42E-029 mm Hg (Antoine Method)      
     : 5.9E-027 Pa (Antoine Method)      
   VP: 2.4E-020 mm Hg (Modified Grain Method)      
     : 3.2E-018 Pa (Modified Grain Method)      
   VP: 2.54E-016 mm Hg (Mackay Method)      
     : 3.39E-014 Pa (Mackay Method)      
 Selected VP: 2.4E-020 mm Hg (Modified Grain Method)     VP cut off
            : 3.2E-018 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 8.23E-017 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.1E-014 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  21.98 |  65.94      
 Group | 14 | -CH2-            |  24.22 | 339.08      
 Group | 1 | >CH-             |  11.86 |  11.86      
 Group | 1 | -Cl              |  34.08 |  34.08      
 Group | 1 | -COOH (acid)     | 169.83 | 169.83      
 Group | 1 | >NH (nonring)    |  45.28 |  45.28      
 Group | 1 | -OH (secondary)  |  80.63 |  80.63      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
 Corr | 1 | Amino/acid [2]   | 160.00 | 160.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1444.88      
RESULT- corr | BOILING POINT in deg Kelvin | 974.94      
            | BOILING POINT in deg C      | 701.78      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  -5.10 | -15.30      
 Group | 14 | -CH2-            |  11.27 | 157.78      
 Group | 1 | >CH-             |  12.64 |  12.64      
 Group | 1 | -Cl              |  13.55 |  13.55      
 Group | 1 | -COOH (acid)     | 155.50 | 155.50      
 Group | 1 | >NH (nonring)    |  52.66 |  52.66      
 Group | 1 | -OH (secondary)  |  44.45 |  44.45      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
 Corr | 1 | Amino/acid [2]   | 120.00 | 120.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 1003.78      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
       
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCN(C)(C)(CC(O)CNC(CO)C(=O)(O))(CL)      
CHEM  :       
MOL FOR: C20 H43 CL1 N2 O4    MW (Training set) MW (Validation)
MOL WT : 411.03 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 706.73 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 299.00 deg C (Gold and Ogle Method)      
Mean Melt Pt : 324.42 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 337.13 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 706.73 deg C (estimated))      
 (Using MP: 337.13 deg C (estimated))      
   VP: 1.33E-030 mm Hg (Antoine Method)      
     : 1.78E-028 Pa (Antoine Method)      
   VP: 2.91E-021 mm Hg (Modified Grain Method)      
     : 3.87E-019 Pa (Modified Grain Method)      
   VP: 1.84E-016 mm Hg (Mackay Method)      
     : 2.45E-014 Pa (Mackay Method)      
 Selected VP: 2.91E-021 mm Hg (Modified Grain Method)     VP cut off
            : 3.87E-019 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 1.02E-017 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.36E-015 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  21.98 |  65.94      
 Group | 14 | -CH2-            |  24.22 | 339.08      
 Group | 2 | >CH-             |  11.86 |  23.72      
 Group | 1 | -Cl              |  34.08 |  34.08      
 Group | 1 | -COOH (acid)     | 169.83 | 169.83      
 Group | 1 | >NH (nonring)    |  45.28 |  45.28      
 Group | 1 | -OH (primary)    |  88.46 |  88.46      
 Group | 1 | -OH (secondary)  |  80.63 |  80.63      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
 Corr | 1 | Amino/acid [1]   |  70.00 |  70.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1455.20      
RESULT- corr | BOILING POINT in deg Kelvin | 979.89      
            | BOILING POINT in deg C      | 706.73      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  -5.10 | -15.30      
 Group | 14 | -CH2-            |  11.27 | 157.78      
 Group | 2 | >CH-             |  12.64 |  25.28      
 Group | 1 | -Cl              |  13.55 |  13.55      
 Group | 1 | -COOH (acid)     | 155.50 | 155.50      
 Group | 1 | >NH (nonring)    |  52.66 |  52.66      
 Group | 1 | -OH (primary)    |  44.45 |  44.45      
 Group | 1 | -OH (secondary)  |  44.45 |  44.45      
 Group | 1 | >N< (+5)         | 340.00 | 340.00      
 Corr | 1 | Amino/acid [1]   |  10.00 |  10.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 950.87      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
Experimental Database Structure Match: no data      
Conclusions:
Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), estimated vapoure pressure for the individual constituents ranged from 3.9E-19 to 3.2E-18 Pa, leading to a weighted average vapour pressure value of the test substance at 2.34E-18 Pa (US EPA, 2018) and indicating low volatility
Executive summary:

The vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.43 program , EPI Suite v4.11. Since the test substance is a UVCB constituting about 15-25% quaternised amino acids and 60-70% water, <15% mineral salts and <2% free amino acids, the vapoure values were estimated only for the major quaternised amino acids constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids constituents. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The estimated vapoure pressure for the individual constituents ranged from 3.9E-19 to 3.2E-18 Pa, leading to a weighted average vapour pressure value of the test substance at 2.34E-18 Pa (US EPA, 2018) and indicating low volatility (ECHA R.7c, 2017). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Deviations:
not applicable
Principles of method if other than guideline:
Since the test substance is a UVCB constituting about 15-25% quaternised amino acids and 60-70% water, <15% mineral salts and <2% free amino acids, the vapoure values were estimated only for the major quaternised amino acids constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids constituents.
Key result
Temp.:
ca. 25 °C
Vapour pressure:
ca. 0 Pa
Remarks on result:
other: Weighted average vapour pressure estimation using T.E.S.T. v4.2.1

QSAR TEST results

Chemical names

SMILES

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

VP - TEST (Nearest neighbour) mmhg

VP - TEST (Nearest neighbour) Pa

VP - TEST (Nearest neighbour) * xi Pa

MAE for chemicals with similarity coefficient ≥ 0.5; External and training dataset MAE are 0.82 and 0.72, respectively

Domain evaluation for MAE

Alanine and C12 alkyl chain

CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(C)C(O)=O)(Cl)

0.381093

1.65E-07

2.20E-05

8.38E-06

0.87 and 1.09

OD - Training dataset, External dataset

Glycine and C12 alkyl chain

CCCCCCCCCCCC[N](C)(C)(CC(O)CNCC(O)=O)(Cl)

0.447355

5.40E-08

7.20E-06

3.22E-06

0.87 and 1.17

OD - Training dataset, External dataset

Serine and C12 alkyl chain

CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CO)C(O)=O)(Cl)

0.171552

5.40E-08

7.20E-06

1.24E-06

0.87 and 1.16

OD - Training dataset, External dataset

 

 

1.000000

 

 

1.28E-05

 

 

MAE (mean absolute error), OD - Out domain, ID - In domain

For detailed results, kindly refer the attached background material section.

Conclusions:
Using the Nearest neighbor method of the T.E.S.T. v4.2.1 program, the vapour pressure of the test substance was calculated to be 1.28E-5 Pa.


Executive summary:

The vapour pressure (VP) value for the test substance was estimated using the Nearest neighbor method method of the T.E.S.T. v4.2.1 program. SMILES code was used as the input parameter for the vapour pressure estimation for the test substance. Since the test substance is a UVCB constituting about 15-25% quaternised amino acids and 60-70% water, <15% mineral salts and <2% free amino acids, the vapoure values were estimated only for the major quaternised amino acids constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids constituents.The estimated vapour pressure of the constituents were found to range from 7.20E-6 to 2.20E-5 leading to a weighted average value of 1.28E-5 (US EPA, 2018), indicating that the test substance has low volatility (ECHA R.7c, 2017). However, the confidence in the prediction is considered to be low, as the mean absolute error (MAE) values for similar chemicals (≥0.5) were determined to be higher (i.e., 0.87 and 1.02 to 1.17) in comparison to the MAE values for external and training data set (i.e. 0.82 and 0.72). The estimate for the test substance considered to be reliable with restrictions, as it does not completely fall within of the applicability domain.

Description of key information

Vapour pressure of the test substance was determined using the static method, according to the OECD Guideline 104 as well as using QSAR models of EPISuite v.11 and TEST v4.2.1 (Chilworth, 2018 ; USEPA, 2018).

Key value for chemical safety assessment

Vapour pressure:
0 Pa
at the temperature of:
25 °C

Additional information

- Experimental VP: 44 -174 Pa at 20°C (Static method); results suspected to be influenced by trapped gases/impurities (as complete degassing was not feasible due to the sticky nature of the test substance)

- Weighed average QSAR based VP (EPISuite): 2.34E-18 Pa at 25°C; the estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

- Weighed average QSAR based VP (TEST): 1.28E-5 Pa at 25°C; the estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Overall, based on the above information, the test substance can be considered to have low volatility. However, in absence of a reliable value from the experimental study, the QSAR based higher VP value (i.e., 1.28E-5 Pa) has been considered further for hazard/risk assessment.