Protein hydrolyzates, wool, reaction products with 3-chloro-2-hydroxypropyl-cocoalkyl-dimethylammonium chloride

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

experimental study

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.

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:

Under the study conditions, the vapour pressure of the test substance was determined to be <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 the EU Method A4, in compliance with GLP. Under the study conditions, the vapour pressure of the test substance was determined to be <100 Pa at 20°C (Chilworth, 2018).

Reference 2

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 20-30% quaternised amino acids/peptides and 65-75% water, <10% mineral salts and <2% free amino acids, the vapour pressure values were estimated only for the quaternised amino acids/peptides constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids/ peptide 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](Cl)(C)(C)CC(O)CNC(CCC(O)=O)C(O)=O
2) Arginine and C12 alkyl chain: CCCCCCCCCCCC[N](Cl)(C)(C)CC(O)CNC(CCCNC(N)=N)C(O)=O
3) C12 alkyl chain and the dipeptide arginine/glutamic acid: CCCCCCCCCCCC[N](Cl)(C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(O)=O)C(O)=O
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	0.303426	3.90E-20	1.18E-20	ID - molecular weight and melting point, OD - Boiling point and vapour pressure
Arginine and C12 alkyl chain	[Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCCNC(N)=N)C(O)=O	0.286319	1.49E-22	4.27E-23	ID - molecular weight and melting point, OD - Boiling point and vapour pressure
C12 alkyl chain and the dipeptide arginine/glutamic acid	[Cl-].CCCCCCCCCCCC[N+](C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(O)=O)C(O)=O	0.410254	1.85E-28	7.59E-29	ID - molecular weight and melting point, OD - Boiling point and vapour pressure
		1.0000000		1.19E-20	ID - molecular weight and melting point, OD - Boiling point and vapour pressure

VP
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCN(CL)(C)(C)CC(O)CNC(CCC(=O)(O))C(=O)(O)
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(CL)(C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)(O)
CHEM  :
MOL FOR: C23 H50 CL1 N5 O3		MW (Training set)	MW (Validation)
MOL WT : 480.14	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 828.52 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: 828.52 deg C (estimated))
(Using MP: 349.84 deg C (estimated))
VP: 3.47E-042 mm Hg (Antoine Method)
: 4.62E-040 Pa (Antoine Method)
VP: 1.11E-024 mm Hg (Modified Grain Method)
: 1.49E-022 Pa (Modified Grain Method)
VP: 6.24E-020 mm Hg (Mackay Method)
: 8.32E-018 Pa (Mackay Method)
Selected VP: 1.11E-024 mm Hg (Modified Grain Method)			VP cut off
: 1.49E-022 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 5.71E-021 mm Hg (25 deg C, Mod-Grain method)
: 7.62E-019 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 3 | -CH3             |  21.98 |  65.94
Group | 16 | -CH2-            |  24.22 | 387.52
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 | 1709.42
RESULT- corr | BOILING POINT in deg Kelvin | 1101.68
| BOILING POINT in deg C      | 828.52
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 3 | -CH3             |  -5.10 | -15.30
Group | 16 | -CH2-            |  11.27 | 180.32
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 | 1238.56
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C      | 349.84
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCCCN(CL)(C)(C)CC(O)CNC(CCCNC(N)=N)C(=O)NC(CCC(=O)(O))C(=O)(O
)
CHEM  :
MOL FOR: C28 H57 CL1 N6 O6		MW (Training set)	MW (Validation)
MOL WT : 609.26	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 1003.50 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: 1003.50 deg C (estimated))
(Using MP: 349.84 deg C (estimated))
VP: 4.06E-074 mm Hg (Antoine Method)
: 0 Pa (Antoine Method)
VP: 1.39E-030 mm Hg (Modified Grain Method)
: 1.85E-028 Pa (Modified Grain Method)
VP: 6.87E-025 mm Hg (Mackay Method)
: 9.15E-023 Pa (Mackay Method)
Selected VP: 1.39E-030 mm Hg (Modified Grain Method)			VP cut off
: 1.85E-028 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 7.1E-027 mm Hg (25 deg C, Mod-Grain method)
: 9.47E-025 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 3 | -CH3             |  21.98 |  65.94
Group | 18 | -CH2-            |  24.22 | 435.96
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 | 2074.64
RESULT- corr | BOILING POINT in deg Kelvin | 1276.66
| BOILING POINT in deg C      | 1003.50
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 3 | -CH3             |  -5.10 | -15.30
Group | 18 | -CH2-            |  11.27 | 202.86
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 | 1544.24
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 1.85E-28 to 3.90E-20 Pa, leading to a weighted average vapour pressure value of the test substance at 1.19E-20 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 20-30% quaternised amino acids/peptides and 65-75% water, <10% mineral salts and <2% free amino acids, the vapour pressure values were estimated only for the quaternised amino acids/peptides constituents followed by the determination of an overall weighted-average value using the mole fractions of the individual major quaternised amino acids/ peptide 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 1.85E-28 to 3.90E-20 Pa, leading to a weighted average vapour pressure value of the test substance at 1.19E-20 Pa (US EPA, 2018); 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.

Description of key information

Vapour pressure of the test substance was determined using the isoteniscope method, according to OECD Guideline 104 (Chilworth, 2018) as well as using QSAR model of EPISuite v.11 (USEPA, 2018).

Key value for chemical safety assessment

Vapour pressure:

15.6 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: 15.6 Pa at 20°C (static 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 average QSAR based VP: 1.19E-20 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. 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.