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EC number: 947-427-7 | 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- - Software tool(s) used including version: ACD Perfecta, Release 14.0.0 (Build 2726, Nov 2014)
- GLP compliance:
- no
- Type of method:
- other: Calculation
- Key result
- Water solubility:
- 0.08 mg/L
- Temp.:
- 25 °C
- pH:
- < 11.4
- Remarks on result:
- other: Calculated value for C16-alkyl monoglucoside
- Key result
- Water solubility:
- 0.008 mg/L
- Temp.:
- 25 °C
- pH:
- < 11.4
- Remarks on result:
- other: Calculated value for C18-alkyl monoglucoside
- Key result
- Water solubility:
- 0.07 mg/L
- Temp.:
- 25 °C
- pH:
- < 10.7
- Remarks on result:
- other: Calculated value for C16-alkyl diglucoside
- Key result
- Water solubility:
- 0.02 mg/L
- Temp.:
- 25 °C
- pH:
- < 11.1
- Remarks on result:
- other: Calculated value for C18-alkyl diglucoside
- Key result
- Water solubility:
- 2.06 mg/L
- Temp.:
- 25 °C
- pH:
- < 10.4
- Remarks on result:
- other: Calculated value for C16-alkyl triglucoside
- Key result
- Water solubility:
- 0.8 mg/L
- Temp.:
- 25 °C
- pH:
- < 11.6
- Remarks on result:
- other: Calculated value for C18-alkyl triglucoside
- Conclusions:
- The calculated water solubilities of the alkyl glucosides constituents of the substance at 25 °C were found in the range from 0.008 mg/L (C18-alkyl monoglucoside) to 2.06 mg/L (C16-alkyl triglucoside).
- Executive summary:
The substance is composed of a number of components including starting components. It is therefore not appropriate to determine the water solubility by experimental methods. Instead, the water solubility was determined for individual reaction products of D-glucose and C16/C18 alkylalcohols by using a calculation method provided by the software ACD PERCEPTA. The calculated water solubilities at 25 °C relating to the individual C16-alkyl and C18-alkyl glucosides are as follows:
C16-alkyl monoglucoside: 0.08 mg/L (pH < 11.4)
C18-alkyl monoglucoside: 0.008 mg/L (pH < 11.4)
C16-alkyl diglucoside: 0.07 mg/L (pH < 10.7)
C18-alkyl diglucoside: 0.02 mg/L (pH < 11.1)
C16-alkyl triglucoside: 2.06 mg/L (pH < 10.4)
C18-alkyl triglucoside: 0.8 mg/L (pH < 11.6)
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-11-30
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPISUITE v4.11
2. MODEL (incl. version number) WSKOW v1.42
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: see field "Specific details on test material used for the study"
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For detailed information about the used model please refer to the attached justification.
5. APPLICABILITY DOMAIN
For detailed information about the used model please refer to the attached justification.
6. ADEQUACY OF THE RESULT
For detailed information about the used model please refer to the attached justification. - Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.1
- Model(s) used: WSKOW v1.42
- Model description: see field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification' - GLP compliance:
- no
- Type of method:
- other: computational
- Specific details on test material used for the study:
- SMILES code used for calculation:
Mono-C18-glucoside
C1(OCCCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1
Mono-C16-glucoside
C1(OCCCCCCCCCCCCCCCC)C(O)C(O)C(O)C(CO)O1
Di-C18-glucoside
C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCCCC))C2(O))C2O)C1O
Di-C16-glucoside
C(C(CO)OC(O)C1(O))(OC(C(CO)OC(OC(CCCCCCCCCCCCCCC))C2(O))C2O)C1O
Tri-C16-glucoside
C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O
Tri-C18-glucoside
C(C(CO)OC(OC(C(COC(C(COCCCCCCCCCCCCCCCC)OC(O)C1(O))C1O)OC(O)C2(O))C2O)C3(O))(O)C3O - Key result
- Water solubility:
- 0.202 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR with C16-alkyl monoglucoside
- Key result
- Water solubility:
- 0.02 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR with C18-alkyl monoglucoside
- Key result
- Water solubility:
- 0.116 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR with C16-alkyl diglucoside
- Key result
- Water solubility:
- 0.011 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR with C18-alkyl diglucoside
- Key result
- Water solubility:
- 85.86 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR with C16-alkyl triglucoside
- Key result
- Water solubility:
- 8.076 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR with C18-alkyl triglucoside
- Conclusions:
- The calculated water solubilities of the alkyl glucosides constituents of the substance at 25 °C were found in the range from 0.01106 mg/l (C18-alkyl diglucoside) to 85.86 mg/l (C16-alkyl triglucoside).
- Executive summary:
The substance is composed of a number of components including starting components. It is therefore not appropriate to determine the water solubility by experimental methods. Instead, the water solubility was determined for individual reaction products of D-glucose and C16/C18 alkylalcohols by using a calculation method provided by the software EPI suite 4.1, WSKOW v.1.42. The calculated water solubilities at 25 °C relating to the individual C16-alkyl and C18-alkyl glucosides are as follows:
C16-alkyl monoglucoside: 0.2018 mg/L
C18-alkyl monoglucoside: 0.01954 mg/L
C16-alkyl diglucoside: 0.1164 mg/L
C18-alkyl diglucoside: 0.01106 mg/L
C16-alkyl triglucoside: 85.86 mg/L
C18-alkyl triglucoside: 8.076 mg/L
Referenceopen allclose all
Calculated solubilities
Constituent
|
CAS-No. |
Calculated solubility @ 25 °C, [mg/L] |
Value from literature |
Glucose |
50-99-7 |
385 g/L (pH < 9) |
818 g/kg(15 °C)[1] |
Cetyl alcohol |
36653-82-4 |
0.02 |
0.03 mg/kg[2](25°C) |
Stearyl alcohol |
112-92-5 |
0.005 |
0.11 mg/kg[2](34°C) |
C16-alkyl monoglucoside |
54549-27-8 |
0.08 (pH < 11,4) |
|
C18-alkyl monoglucoside |
27836-65-3 |
0.008 (pH < 11,4) |
|
C16-alkyl diglucoside |
- |
0.07 (pH < 10,7) |
|
C18-alkyl diglucoside |
- |
0.02 (pH < 11,1) |
|
C16-alkyl triglucoside |
- |
2.06 (pH < 10,4) |
|
C18-alkyl triglucoside |
- |
0.8 (pH <11,6) |
|
[1] Stephen, H. and Stephen, T., Solubilities of organic and Inorganic Compounds, MacMillan, New York, 1963
[2] Solubility Data Series, International Union of Pure and Applied Chemistry, Vol. 15, Pergamon press, Oxford, 1982
Calculated water solubilities of individual constituents:
Constituent
|
CAS-No. |
Calculated solubility, 25°C, [mg/L] |
Value from literature |
Glucose |
50-99-7 |
1000 g/L |
818 g/kg(15°C)[1] 1200g/L (30°C)[3] |
Cetyl alcohol |
36653-82-4 |
0.1495 |
0.03 mg/kg (25°C)[2] 0.0411 mg/L (25°C)[4] |
Stearyl alcohol |
112-92-5 |
0.0151 |
0.11 mg/kg(34°C)[2] 0.0011 mg/L (25°C)[5] |
C16-alkyl monoglucoside |
54549-27-8 |
0.2018 |
|
C18-alkyl monoglucoside |
27836-65-3 |
0.01954 |
|
C16-alkyl diglucoside |
- |
0.1164 |
|
C18-alkyl diglucoside |
- |
0.01106 |
|
C16-alkyl triglucoside |
- |
85.86 |
|
C18-alkyl triglucoside |
- |
8.076 |
|
[1] Stephen, H. and Stephen, T., Solubilities of organic and Inorganic Compounds, MacMillan, New York, 1963
[2]Solubility Data Series, International Union of Pure and Applied Chemistry, Vol. 15, Pergamon press, Oxford, 1982
[3] Mullin, JW; Crystallisation, BOOKA, 425-426, 1972, CRC Press, Cleveland, OH
[4] Robb, ID; DETERMINATION OF THE AQUEOUS SOLUBILITY OF FATTY ACIDS AND ALCOHOLS.; AUST. J. CHEM.; 19:2281-4; 1966
[5] Yalkowsky, SH & Valvani, SC; SOLUBILITY AND PARTITIONING I: SOLUBILITY OF NONELECTROLYTES IN WATER.; J. PHARM.SCI.; 69:912-22.; 1980
Description of key information
The substance "Glucose, reaction products with alcohols C16-18" is composed of more than 6 individual chemical components indcluding starting material. The solubility of the components is quite different and were found in the range from 0.01106 mg/l (C18-alkyl diglucoside) to 85.86 mg/l (C16-alkyl triglucoside). According to basic physical-chemical knowledge, the solubility of each component is dependent of the amount of the concentration of each other component. Or, with other words, the solubility of each component is dependent on the loading rate of the total substance.
Therefore a total solubility for this mixture of substances can neither be defined nor measured.
Instead of a measurement, QSAR-calculations with two different calculation programs were made as well as a litereature search for some substances (starting materials).
Only for the calculation of exposure assessment, a value for water solubility is needed. Though there is no physically definable value for this mixture, for the two main components “ether of cetyl or stearyl alcohol with glucose” a value is calculated as follows:
C16-alkyl monoglucoside: mean of the results from WSKOW (0.2018 mg/l) and ACD Percepta (0.08 mg/l) = 0.1409 mg/l
C18-alkyl monoglucoside: mean of the results from WSKOW (0.01954 mg/l) and ACD Percepta (0.008 mg/l) = 0.01377 mg/l
Square root of the sum of quadratic results = 0.142 mg/l
Key value for chemical safety assessment
- Water solubility:
- 0.142 mg/L
- at the temperature of:
- 25 °C
Additional information
ACD PERCEPTA.
The calculated water solubilities at 25 °C relating to the individual C16-alkyl and C18-alkyl glucosides are as follows:
C16-alkyl monoglucoside: 0.08 mg/L (pH < 11.4)
C18-alkyl monoglucoside: 0.008 mg/L (pH < 11.4)
C16-alkyl diglucoside: 0.07 mg/L (pH < 10.7)
C18-alkyl diglucoside: 0.02 mg/L (pH < 11.1)
C16-alkyl triglucoside: 2.06 mg/L (pH < 10.4)
C18-alkyl triglucoside: 0.8 mg/L (pH < 11.6)
EPI suite 4.1, WSKOW v.1.42.
The calculated water solubilities at 25 °C relating to the individual C16-alkyl and C18-alkyl glucosides are as follows:
C16-alkyl monoglucoside: 0.2018 mg/L
C18-alkyl monoglucoside: 0.01954 mg/L
C16-alkyl diglucoside: 0.1164 mg/L
C18-alkyl diglucoside: 0.01106 mg/L
C16-alkyl triglucoside: 85.86 mg/L
C18-alkyl triglucoside: 8.076 mg/L
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.
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