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EC number: 947-921-2 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Vapour pressure
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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.
Referenceopen allclose all
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 |
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 |
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.