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Vapour pressure

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Endpoint:
vapour pressure
Type of information:
(Q)SAR
Adequacy of study:
key study
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 15-20% quaternised amino acids and 65-75% water, <10% mineral salts and <2% free amino acids, the vapour 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 C18 alkyl chain: CCCCCCCCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CCC(O)=O)C(O)=O)(Cl)
2) Arginine and C18 alkyl chain: CCCCCCCCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CCCNC(N)=N)C(O)=O)(Cl)
3) C18 alkyl chain and the dipeptide arginine/glutamic acid: CCCCCCCCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(O)=O)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 C18 alkyl chain CCCCCCCCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CCC(O)=O)C(O)=O)(Cl) 0.286994 1.68E-22 4.82E-23 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
Arginine and C18 alkyl chain CCCCCCCCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CCCNC(N)=N)C(O)=O)(Cl) 0.273227 6.97E-25 1.90E-25 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
C18 alkyl chain and the dipeptide arginine/glutamic acid CCCCCCCCCCCCCCCCCC[N](C)(C)(CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(O)=O)C(O)=O)(Cl) 0.439779 7.44E-31 3.27E-31 ID - molecular weight and melting point, OD - Boiling point and vapour pressure
    1.0000000   4.84E-23 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 : CCCCCCCCCCCCCCCCCCN(C)(C)(CC(O)CNC(CCC(=O)(O))C(=O)(O))(CL)      
CHEM  :       
MOL FOR: C28 H57 CL1 N2 O5    MW (Training set) MW (Validation)
MOL WT : 537.23 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 826.94 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: 826.94 deg C (estimated))      
 (Using MP: 349.84 deg C (estimated))      
   VP: 5.47E-042 mm Hg (Antoine Method)      
     : 7.29E-040 Pa (Antoine Method)      
   VP: 1.26E-024 mm Hg (Modified Grain Method)      
     : 1.68E-022 Pa (Modified Grain Method)      
   VP: 6.91E-020 mm Hg (Mackay Method)      
     : 9.21E-018 Pa (Mackay Method)      
 Selected VP: 1.26E-024 mm Hg (Modified Grain Method)     VP cut off
            : 1.68E-022 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 6.45E-021 mm Hg (25 deg C, Mod-Grain method)      
                    : 8.6E-019 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  21.98 |  65.94      
 Group | 21 | -CH2-            |  24.22 | 508.62      
 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 | 1706.11      
RESULT- corr | BOILING POINT in deg Kelvin | 1100.10      
            | BOILING POINT in deg C      | 826.94      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  -5.10 | -15.30      
 Group | 21 | -CH2-            |  11.27 | 236.67      
 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 | 1140.81      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCCCN(C)(C)(CC(O)CNC(CCCNC(N)=N)C(=O)(O))(CL)      
CHEM  :       
MOL FOR: C29 H62 CL1 N5 O3    MW (Training set) MW (Validation)
MOL WT : 564.30 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 898.15 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: 898.15 deg C (estimated))      
 (Using MP: 349.84 deg C (estimated))      
   VP: 3.71E-052 mm Hg (Antoine Method)      
     : 0 Pa (Antoine Method)      
   VP: 5.23E-027 mm Hg (Modified Grain Method)      
     : 6.97E-025 Pa (Modified Grain Method)      
   VP: 6.96E-022 mm Hg (Mackay Method)      
     : 9.27E-020 Pa (Mackay Method)      
 Selected VP: 5.23E-027 mm Hg (Modified Grain Method)     VP cut off
            : 6.97E-025 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 2.68E-023 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.57E-021 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  21.98 |  65.94      
 Group | 22 | -CH2-            |  24.22 | 532.84      
 Group | 2 | >CH-             |  11.86 |  23.72      
 Group | 1 | =C<              |  23.58 |  23.58      
 Group | 1 | -Cl              |  34.08 |  34.08      
 Group | 1 | -COOH (acid)     | 169.83 | 169.83      
 Group | 1 | -NH2             |  61.98 |  61.98      
 Group | 2 | >NH (nonring)    |  45.28 |  90.56      
 Group | 1 | =NH              |  73.40 |  73.40      
 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 | 1854.74      
RESULT- corr | BOILING POINT in deg Kelvin | 1171.31      
            | BOILING POINT in deg C      | 898.15      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  -5.10 | -15.30      
 Group | 22 | -CH2-            |  11.27 | 247.94      
 Group | 2 | >CH-             |  12.64 |  25.28      
 Group | 1 | =C<              |  11.14 |  11.14      
 Group | 1 | -Cl              |  13.55 |  13.55      
 Group | 1 | -COOH (acid)     | 155.50 | 155.50      
 Group | 1 | -NH2             |  66.89 |  66.89      
 Group | 2 | >NH (nonring)    |  52.66 | 105.32      
 Group | 1 | =NH              |  68.91 |  68.91      
 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 | 1306.18      
 RESULT-limit| MELTING POINT in deg Kelvin | 623.00      
            | MELTING POINT in deg C      | 349.84      
-------------------------------------------------------      
Experimental Database Structure Match: no data      
       
SMILES : CCCCCCCCCCCCCCCCCCN(C)(C)(CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(=O)(O))C(=O      
        )(O))(CL)      
CHEM  :       
MOL FOR: C34 H69 CL1 N6 O6    MW (Training set) MW (Validation)
MOL WT : 693.42 ID 16.04 943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------      
       
      BP cut off (deg C)
Boiling Point: 1073.12 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: 1073.12 deg C (estimated))      
 (Using MP: 349.84 deg C (estimated))      
   VP: 1.15E-096 mm Hg (Antoine Method)      
     : 0 Pa (Antoine Method)      
   VP: 5.58E-033 mm Hg (Modified Grain Method)      
     : 7.44E-031 Pa (Modified Grain Method)      
   VP: 6.61E-027 mm Hg (Mackay Method)      
     : 8.81E-025 Pa (Mackay Method)      
 Selected VP: 5.58E-033 mm Hg (Modified Grain Method)     VP cut off
            : 7.44E-031 Pa (Modified Grain Method)   OD 0.0001333 Pa
 Subcooled liquid VP: 2.86E-029 mm Hg (25 deg C, Mod-Grain method)      
                    : 3.81E-027 Pa (25 deg C, Mod-Grain method)      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  21.98 |  65.94      
 Group | 24 | -CH2-            |  24.22 | 581.28      
 Group | 3 | >CH-             |  11.86 |  35.58      
 Group | 1 | =C<              |  23.58 |  23.58      
 Group | 1 | -Cl              |  34.08 |  34.08      
 Group | 2 | -COOH (acid)     | 169.83 | 339.66      
 Group | 1 | -NH2             |  61.98 |  61.98      
 Group | 2 | >NH (nonring)    |  45.28 |  90.56      
 Group | 1 | =NH              |  73.40 |  73.40      
 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 | 2219.96      
RESULT- corr | BOILING POINT in deg Kelvin | 1346.28      
            | BOILING POINT in deg C      | 1073.12      
-------------------------------------------------------      
       
-------+-----+--------------------+----------+---------      
 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE        
-------+-----+--------------------+----------+---------      
 Group | 3 | -CH3             |  -5.10 | -15.30      
 Group | 24 | -CH2-            |  11.27 | 270.48      
 Group | 3 | >CH-             |  12.64 |  37.92      
 Group | 1 | =C<              |  11.14 |  11.14      
 Group | 1 | -Cl              |  13.55 |  13.55      
 Group | 2 | -COOH (acid)     | 155.50 | 311.00      
 Group | 1 | -NH2             |  66.89 |  66.89      
 Group | 2 | >NH (nonring)    |  52.66 | 105.32      
 Group | 1 | =NH              |  68.91 |  68.91      
 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 | 1611.86      
 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 7.44E-31 to 1.68E-22 Pa, leading to a weighted average vapour pressure value of the test substance at 4.84E-23 Pa and indicating low volatility.
Executive summary:

The vapour pressure (VP) value for the test substance, 'Steardimonium hydroxypropyl hydrolysed wool', 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 15-20% quaternised amino acids and 65-75% water, <10% 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 7.44E-31 to 1.68E-22 Pa, leading to a weighted average vapour pressure value of the test substance at 4.84E-23 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:
read-across based on grouping of substances (category approach)
Adequacy of study:
disregarded due to major methodological deficiencies
Study period:
From September 14, 2017 to February 14, 2018
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
significant methodological deficiencies
Remarks:
The Isoteniscope method is not suitable for UVCB substances.
Justification for type of information:
Refer to section 13 of IUCLID for details on the Category justification. The study with the read across substance is considered sufficient to fulfil the information requirements as further explained in the provided endpoint summary.
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

Result

 

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:
Based on the results of the read across study, the test substance is expected to have low vapour pressure.
Executive summary:

A study was conducted to determine the vapour pressure of the read across substance, 'Cocodimonium hydroxypropyl hydrolysed wool' (active: 62.8%), using isoteniscope method, according to the EU Method A4, in compliance with GLP. Under the study conditions, the vapour pressure of the read across substance was determined to be <100 Pa at 20°C (Chilworth, 2018). Based on the results of the read across study, the test substance, 'Steardimonium hydroxypropyl hydrolysed wool', is expected to have low vapour pressure.

Description of key information

Vapour pressure of the test substance was determined using QSAR model of EPISuite v.11 (Chilworth, 2018 ; USEPA, 2018).

Key value for chemical safety assessment

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

Additional information

- Weighed avergae QSAR based VP: 4.84E-23 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.

- Experimental VP of similar substance, 'Cocodimonium hydroxypropyl hydrolysed wool': <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 using static method: 15.6 Pa at 20°C; 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;

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