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Physical & Chemical properties

Vapour pressure

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Endpoint:
vapour pressure
Type of information:
experimental study
Adequacy of study:
disregarded due to major methodological deficiencies
Study period:
From October 27, 2017 to December 08, 2017
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
unsuitable test system
Remarks:
The Isoteniscope method is not suitable for UVCB substances.
Qualifier:
according to guideline
Guideline:
OECD Guideline 104 (Vapour Pressure Curve)
Deviations:
not specified
Qualifier:
according to guideline
Guideline:
EU Method A.4 (Vapour Pressure)
Deviations:
not specified
GLP compliance:
yes
Type of method:
isoteniscope
Key result
Test no.:
#1
Temp.:
ca. 20 °C
Vapour pressure:
< 100 Pa
Remarks on result:
other: Average of 3 readings

Results

 

Deionised Water (reference)

Test substance

Test 1

2320 Pa

< 100 Pa

Test 2

2333 Pa

< 100 Pa

Test 3

2333 Pa

< 100 Pa

Average

2329 Pa

< 100 Pa
Conclusions:
Under the study conditions, vapour pressure of the test substance was determined to <100 Pa at 20°C.
Executive summary:

A study was conducted to determine the vapour pressure of the test substance using isoteniscope method, according to OECD Guideline 104 and EU Method A.4, in compliance with GLP. Under the study conditions, vapour pressure of the test substance was determined to <100 Pa at 20°C (Chilworth, 2017). The study is not considered to be reliable as isoteniscope method is not suitable for UVCB substances.

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 10-15% quaternised amino acids and 65-75% water, <15% mineral salts and <10% free amino acids, the vapoure pressure 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) Glutamic acid and C12 alkyl chain: CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CCC(O)=O)C(O)=O)(Cl)
2) Alanine and C12 alkyl chain: CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(C)C(O)=O)(Cl)
3) C12 alkyl chain and the dipeptide alanine/glutamic acid: CCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CCC(O)=O)C(=O)NC(C)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
Glutamic acid and C12 alkyl chain [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCC(O)=O)C(O)=O 0.258018 3.90E-20 1.01E-20 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
Alanine and C12 alkyl chain [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(C)C(O)=O 0.295927 2.22E-18 6.57E-19 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
C12 alkyl chain and the dipeptide alanine/glutamic acid [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCC(O)=O)C(=O)NC(C)C(O)=O 0.446056 2.55E-24 1.14E-24 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
    1.0000000   6.67E-19 ID - molecular weight and melting point, OD - Boiling point and vapour pressure

ID: In domain, OD: Out domain

VP
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCN(C)(C)(CC(O)CNC(CCC(=O)(O))C(=O)(O))(CL)      
CHEM  :       
MOL FOR: C22 H45 CL1 N2 O5    MW (Training set) MW (Validation)
MOL WT : 453.07 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 757.31 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 328.53 deg C (Gold and Ogle Method)      
Mean Melt Pt : 339.19 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 344.51 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 757.31 deg C (estimated))      
 (Using MP: 344.51 deg C (estimated))      
   VP: 3.31E-034 mm Hg (Antoine Method)      
     : 4.41E-032 Pa (Antoine Method)      
   VP: 2.93E-022 mm Hg (Modified Grain Method)      
     : 3.9E-020 Pa (Modified Grain Method)      
   VP: 6.52E-018 mm Hg (Mackay Method)      
     : 8.7E-016 Pa (Mackay Method)      
 Selected VP: 2.93E-022 mm Hg (Modified Grain Method)     VP cut off
            : 3.9E-020 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 1.28E-018 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.71E-016 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  21.98 |  65.94      
 Group | 15 | -CH2-            |  24.22 | 363.30      
 Group | 2 | >CH-             |  11.86 |  23.72      
 Group | 1 | -Cl              |  34.08 |  34.08      
 Group | 2 | -COOH (acid)     | 169.83 | 339.66      
 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 [1]   |  70.00 |  70.00      
  *  |    | Equation Constant |         | 198.18      
=============+====================+==========+=========      
RESULT-uncorr| BOILING POINT in deg Kelvin | 1560.79      
RESULT- corr | BOILING POINT in deg Kelvin | 1030.47      
            | BOILING POINT in deg C      | 757.31      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  -5.10 | -15.30      
 Group | 15 | -CH2-            |  11.27 | 169.05      
 Group | 2 | >CH-             |  12.64 |  25.28      
 Group | 1 | -Cl              |  13.55 |  13.55      
 Group | 2 | -COOH (acid)     | 155.50 | 311.00      
 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 [1]   |  10.00 |  10.00      
  *  |    | Equation Constant |         | 122.50      
=============+====================+==========+=========      
  RESULT   | MELTING POINT in deg Kelvin | 1073.19      
 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(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)CNC(CCC(=O)(O))C(=O)NC(C)C(=O)(O))(CL)      
CHEM  :       
MOL FOR: C25 H50 CL1 N3 O6    MW (Training set) MW (Validation)
MOL WT : 524.15 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 881.37 deg C (Adapted Stein and Brown Method)   OD 226.85
       
Melting Point: 349.84 deg C (Adapted Joback Method)      
Melting Point: 349.84 deg C (Gold and Ogle Method)      
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)     MP cut off
 Selected MP: 349.84 deg C (Weighted Value)   ID 350 deg C
       
Vapor Pressure Estimations (25 deg C):      
 (Using BP: 881.37 deg C (estimated))      
 (Using MP: 349.84 deg C (estimated))      
   VP: 1.67E-049 mm Hg (Antoine Method)      
     : 0 Pa (Antoine Method)      
   VP: 1.92E-026 mm Hg (Modified Grain Method)      
     : 2.55E-024 Pa (Modified Grain Method)      
   VP: 2.07E-021 mm Hg (Mackay Method)      
     : 2.76E-019 Pa (Mackay Method)      
 Selected VP: 1.92E-026 mm Hg (Modified Grain Method)     VP cut off
            : 2.55E-024 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 9.82E-023 mm Hg (25 deg C, Mod-Grain method)      
                    : 1.31E-020 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  21.98 |  87.92      
 Group | 15 | -CH2-            |  24.22 | 363.30      
 Group | 3 | >CH-             |  11.86 |  35.58      
 Group | 1 | -Cl              |  34.08 |  34.08      
 Group | 2 | -COOH (acid)     | 169.83 | 339.66      
 Group | 1 | >NH (nonring)    |  45.28 |  45.28      
 Group | 1 | -OH (secondary)  |  80.63 |  80.63      
 Group | 1 | -C(=O)NH-        | 225.09 | 225.09      
 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 | 1819.72      
RESULT- corr | BOILING POINT in deg Kelvin | 1154.53      
            | BOILING POINT in deg C      | 881.37      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 4 | -CH3             |  -5.10 | -20.40      
 Group | 15 | -CH2-            |  11.27 | 169.05      
 Group | 3 | >CH-             |  12.64 |  37.92      
 Group | 1 | -Cl              |  13.55 |  13.55      
 Group | 2 | -COOH (acid)     | 155.50 | 311.00      
 Group | 1 | >NH (nonring)    |  52.66 |  52.66      
 Group | 1 | -OH (secondary)  |  44.45 |  44.45      
 Group | 1 | -C(=O)NH-        | 225.00 | 225.00      
 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 | 1305.73      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
Conclusions:
Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the estimated vapoure pressure for the individual constituents ranged from 2.55E-24 to 2.22E-18 Pa, leading to a weighted average vapour pressure value of the test substance at 6.67E-19 Pa 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 10-15% quaternised amino acids and 65-75% water, <15% mineral salts and <10% free amino acids, the vapoure pressure 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 2.55E-24 to 2.22E-18 Pa, leading to a weighted average vapour pressure value of the test substance at 6.67E-19 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 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 10-15% quaternised amino acids and 65-75% water, <15% mineral salts and <10% free amino acids, the vapoure pressure 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
Glutamic acid and C12 alkyl chain [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCC(O)=O)C(O)=O 0.258018 5.40E-08 7.20E-06 1.86E-06 0.92 and 1.01 OD - Training dataset, External dataset
Alanine and C12 alkyl chain [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(C)C(O)=O 0.295927 1.65E-07 2.20E-05 6.51E-06 0.87 and 1.09 OD - Training dataset, External dataset
C12 alkyl chain and the dipeptide alanine/glutamic acid [Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCC(O)=O)C(=O)NC(C)C(O)=O 0.446056 8.02E-08 1.07E-05 4.77E-06 0.80 and 1.17 OD - Training dataset, ID - External dataset
    1.0000000     1.31E-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 1.31E-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. Since the test substance is a UVCB constituting about 10-15% quaternised amino acids and 65-75% water, <15% mineral salts and <10% free amino acids, the vapoure pressure 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 code was used as the input parameter for the vapour pressure estimation for the test substance. The estimated vapour pressure of the constituents were found to range from 7.20E-6 to 1.07E-5 leading to a weighted average value of 1.31E-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., 0.80 to 0.92 and 1.01 to 1.17) in comparison to the MAE values for external and training data set (i.e. 0.82 and 0.72). Therefore, the estimate for the test substance is considered to be reliable with restrictions, as it does not completely fall within the applicability domain.

Description of key information

Vapour pressure of the test substance was determined using the isoteniscope and static methods, according to the OECD Guideline 104 and EU Method A.4 as well as using QSAR models of EPISuite v.11 and TEST v4.2.1 (Chilworth, 2017 ; USEPA, 2018).

Key value for chemical safety assessment

Vapour pressure:
20.49 Pa
at the temperature of:
20 °C

Additional information

- Experimental VP: <100 Pa at 20°C (Isoteniscope method); the measured VP value is considered to be not reliable, as the test method used for determination is not suitable for UVCB substances;

- Repeat Experimental VP: 20.49 at 20°C (statis method); the measured VP value is suspected to be influenced by trapped gases and/or impurities. Also the results are not in line with the expected VP based on composition;

- Weighed avergae QSAR based VP (EPISuite): 6.67E-19 Pa at 25°C; the estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within the applicability domain.

- Weighed avergae QSAR based VP (TEST): 1.31E-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 the applicability domain.

Overall, based on the above information, the test substance can be considered to have low volatility potential. However, in absence of a more reliable experimental study with the test substance, the higher value from the repeat experimental study can be considered further for hazard/risk assessment, as a conservative approach.