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EC number: 287-466-0 | CAS number: 85508-41-4
- 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:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- February 16, 2017 - March 02, 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- column elution method
- Key result
- Water solubility:
- < 52.2 µg/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- pH:
- 5.8
- Executive summary:
The water solubility cS of the test item Disperse Blue 291.1 Br at a temperature of 20 °C was determined according to the column elution method. It was found to be below the quantification limit:
cS< 52.2 µg/L
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
EpiSuite 4.1
2. MODEL (incl. version number)
EpiSuite 4.1
WSKOW v1.42
WaterNT v1.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See attachment
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attachment
5. APPLICABILITY DOMAIN
See attachment
6. ADEQUACY OF THE RESULT
See attachment - Principles of method if other than guideline:
- WSKOW v1.42 in EpiSuite 4.1: The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994). A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology. WSKOWWIN uses equations 19 and 20 from these documents because they are the best available equations for estimating Wsol.
Equation 19 is: log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections
Equation 20 is: log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections
(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids])
Corrections are applied to 15 structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.
Equation 20 is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP. Eq 20 has the following statistical accuracy: correlation coefficient (r2) = 0.97, standard deviation = 0.409 log units, and absolute mean error = 0.313 log units. Application to a validation dataset of 817 compounds gave the following statistical accuracy: correlation coefficient (r2) = 0.902, standard deviation = 0.615 log units, and absolute mean error = 0.480 log units. - GLP compliance:
- no
- Type of method:
- other: calculation
- Key result
- Water solubility:
- 0 mg/L
- Conc. based on:
- act. ingr.
- Remarks on result:
- other: calculated
- Remarks:
- WSKOW v1.42
- Water solubility:
- 0.003 mg/L
- Conc. based on:
- act. ingr.
- Remarks on result:
- other: calculated
- Remarks:
- Water Sol (v1.01 est)
- Conclusions:
- The water solubility of Disperse Blue 291:1 Br is calculated to be 0.0004083 mg/L and 0.0025385 mg/L by WSKOW v1.42 and WATERNT v1.01, respectively
- Executive summary:
The water solubility of Disperse Blue 291:1 Br was calculated with WSKOW v1.42 and WATERNT v1.01 included in EpiSuite 4.1. to be 0.0004083 mg/L and 0.0025385 mg/L, respectively.
Hence, the test substance is nearly insoluble in water.
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
EpiSuite 4.1
2. MODEL (incl. version number)
EpiSuite 4.1
WSKOW v1.42
WaterNT v1.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See attachment
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attachment
5. APPLICABILITY DOMAIN
See attachment
6. ADEQUACY OF THE RESULT
See attachment - Principles of method if other than guideline:
- WSKOW v1.42 in EpiSuite 4.1: The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994). A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology. WSKOWWIN uses equations 19 and 20 from these documents because they are the best available equations for estimating Wsol.
Equation 19 is: log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections
Equation 20 is: log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections
(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids])
Corrections are applied to 15 structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.
Equation 20 is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP. Eq 20 has the following statistical accuracy: correlation coefficient (r2) = 0.97, standard deviation = 0.409 log units, and absolute mean error = 0.313 log units. Application to a validation dataset of 817 compounds gave the following statistical accuracy: correlation coefficient (r2) = 0.902, standard deviation = 0.615 log units, and absolute mean error = 0.480 log units.
WATERNT uses a "fragment constant" methodology to predict water solubility. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient.
To estimate water solubility, WATERNT initially separates a molecule into distinct atom/fragments. In general, each non-hydrogen atom (e.g. carbon, nitrogen, oxygen, sulfur, etc.) in a structure is a "core" for a fragment; the exact fragment is determined by what is connected to the atom. Several functional groups are treated as core "atoms"; these include carbonyl (C=O), thiocarbonyl (C=S), nitro (-NO2), nitrate (ONO2), cyano (-C/N), and isothiocyanate (-N=C=S). Connections to each core "atom" are either general or specific; specific connections take precedence over general connections. For example, aromatic carbon, aromatic oxygen and aromatic sulfur atoms have nothing but general connections; i.e., the fragment is the same no matter what is connected to the atom. In contrast, there are 5 aromatic nitrogen fragments: (a) in a five-member ring, (b) in a six-member ring, (c) if the nitrogen is an oxide-type {i.e. pyridine oxide}, (d) if the nitrogen has a fused ring location {i.e. indolizine}, and (e) if the nitrogen has a +5 valence {i.e. N-methyl pyridinium iodide}; since the oxide-type is most specific, it takes precedence over the other four. The aliphatic carbon atom is another example; it does not matter what is connected to -CH3, -CH2-, or -CH< , the fragment is the same; however, an aliphatic carbon with no hydrogens has two possible fragments: (a) if there are four single bonds with 3 or more carbon connections and (b) any other not meeting the first criteria.
It became apparent, for various types of structures, that water solubility estimates made from atom/fragment values alone could or needed to be improved by inclusion of substructures larger or more complex than "atoms"; hence, correction factors were added to the AFC method. The term "correction factor" is appropriate because their values are derived from the differences between the water solubility estimates from atoms alone and the measured water solubility values. The correction factors have two main groupings: first, factors involving aromatic ring substituent positions and second, miscellaneous factors. In general, the correction factors are values for various steric interactions, hydrogen-bondings, and effects from polar functional substructures. Individual correction factors were selected through a tedious process of correlating the differences (between solubility estimates from atom/fragments alone and measured solubility values) with common substructures.
Results of two successive multiple regressions (first for atom/fragments and second for correction factors) yield the following general equation for estimating water solubility of any organic compound:
log WatSol (moles/L) = Σ(fi * ni) + Σ(cj * nj) + 0.24922
(n = 1128, correlation coef (r2) = 0.940, standard deviation = 0.537, avg deviation = 0.355)
where Σ(fi * ni) is the summation of fi (the coefficient for each atom/fragment) times ni (the number of times the atom/fragment occurs in the structure) and Σ(cj * nj) is the summation of cj (the coefficient for each correction factor) times nj (the number of times the correction factor is applied in the molecule). - GLP compliance:
- no
- Type of method:
- other: calculation
- Water solubility:
- 0.001 mg/L
- Conc. based on:
- act. ingr.
- Remarks on result:
- other: calculated
- Remarks:
- WSKOW v1.42
- Key result
- Water solubility:
- 0.003 mg/L
- Conc. based on:
- act. ingr.
- Remarks on result:
- other: calculated
- Remarks:
- WATERNT (v1.01 est)
- Conclusions:
- The water solubility of Disperse Blue 291:1 Cl is calculated to be 0.001246 mg/L by WSKOW and 0.0027869 mg/L by WATERNT
- Executive summary:
The water solubility of Disperse Blue 291:1 Cl was calculated with WSKOW v1.42 and WATERNT v1.01 included in EpiSuite 4.1. to be 0.001246 mg/L and 0.0027869 mg/L, respectively. Hence, the test substance is nearly insoluble in water.
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- disregarded due to major methodological deficiencies
- Study period:
- March 31, 2015
- Reliability:
- 3 (not reliable)
- Rationale for reliability incl. deficiencies:
- unsuitable test system
- Remarks:
- for water insoluble substances the column elution method has to be used
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- not specified
- GLP compliance:
- no
- Type of method:
- flask method
- Water solubility:
- < 20 mg/L
- Temp.:
- 20 °C
- pH:
- ca. 6.15
- Remarks on result:
- other: pH satured solution = 6.28
- Conclusions:
- Considering that the product was not completely soluble in reference solution, and that the absorbance of the test solutions were below the sensibility limit of the instrument in visible region, just an approximate solubility value was determined ( << 20 mg/l ).
- Executive summary:
Method:
The substance has been tested for water solubility according to the flask method as reported in the OECD 105 Guideline.
Results:
Considering that the product was not completely soluble in reference solution, and that the absorbance of the test solutions were below the sensibility limit of the instrument in visible region, just an approximate solubility value was determined ( << 20 mg/l ).
The substance is slightly insoluble in water.
Referenceopen allclose all
Individual results
Preliminary visual estimation of the water solubility
Three preliminary tests were carried out with specified amounts of the test item and 100 mL and 500 mL demineralized water, respectively. After each addition of an amount of water, the mixture was stirred for at least 24 hours, and visually checked for any undissolved particles.
Table4: Results of the preliminary visual estimation of the water solubility
Amount of test item / mg |
Total volume of dist. water / mL |
Appearance of mixture |
13.9 |
100 |
not dissolved |
7.8 |
500 |
not dissolved |
3.7 |
500 |
not dissolved |
The preliminary visual experiments showed that the water solubility of the test item is < 10 mg/L. According to the preliminary visual estimation in the main test the water solubility was determined by the column elution method.
Column elution method
118.9 mg of the test item were dissolved in 100 mL acetone. For charging the columns in each case 25 mL of the test item solution was added to about 3 g of sea sand and the mixtures were shaken. The solvent was then removed under reduced pressure using a rotary evaporator (40 °C, approx. 20 mbar). The dry residues were placed into the columns of the test apparatus, which have afterwards been filled with water (test temperature: 20 °C; water pH at 23 °C: 5.8). After a swelling time of 2 h pumps were started to rinse the test item coated sand with demineralized water. At the end of the study it was confirmed that residual test item remained on the columns. The residual test item was eluted with 50 mL acetone.
As blank value the used demineralized water was tested. No signal was detected in the range of the retention time of the test item.
The concentration of the test item was quantified by HPLC. Refer to Table 5 to Table 7 for results.
Column 12.5 mL/h:
Rotation period of the fraction collector: 90 min per fraction
Duration of sampling: about 72 h (32 fractions)
Table5: Column elution method, column 12.5 mL/h
Fraction no. |
V / mL |
pH |
water solubility /µg/L |
23 |
18.5 |
5.9 |
< 52.2 |
24 |
18.5 |
5.8 |
< 52.2 |
25 |
18.5 |
6.0 |
< 52.2 |
26 |
18.5 |
5.9 |
< 52.2 |
27 |
18.5 |
5.8 |
< 52.2 |
The water solubility was found to be below the quantification limit of 52.2 µg/L.
Column 25.0 mL/h:
Rotation period of the fraction collector: 45 min per fraction
Duration of sampling: about 71 h (62 fractions)
Table6: Column elution method, column 25.0 mL/h
Fraction no. |
V / mL |
pH |
water solubility /µg/L |
50 |
17.5 |
6.8 |
< 52.2 |
51 |
17.5 |
6.7 |
< 52.2 |
52 |
17.5 |
6.8 |
< 52.2 |
53 |
17.5 |
6.9 |
< 52.2 |
54 |
17.5 |
6.7 |
< 52.2 |
The water solubility was found to be below the quantification limit of 52.2 µg/L.
In both columns the concentration of five consecutive fractions was constant within ± 30 %. No increasing or decreasing tendency was observed.
Coating check:
Table7: Coating check
|
Amount of test item used for coating / mg |
Measured concentration of test item in eluate / µg/L |
Amount of test item eluted / mg |
Column 12.5 mL/h |
29.7 |
701 / 693 |
27.88 |
Column 25.0 mL/h |
29.7 |
725 / 725 |
29.01 |
The coating check was successful. Enough test item remained on the columns.
The water solubility cS of the test item Disperse Blue 291.1 Br was below the quantification limit of 52.2 µg/L (mean value of the columns).
Considering that the product was not completely soluble in reference solution, and that the absorbance of the test solutions were below the sensibility limit of the instrument in visible region, just an approximate solubility value was determined.
Description of key information
The water solubility of the test item Disperse Blue 291.1 Br at a temperature of 20 °C was determined according to the column elution method. It was found to be below the quantification limit of 52.2 µg/L. Due to the close structural similarity of the source and target substances Disperse Blue 291.1 Br and Disperse Blue 291.1 Cl, respectively, a similar poor water solubility is expected for the target substance.
Using EpiWin calculation models, the water solubility estimated from the calculated partition coefficient of 6.67 for the bromo variant and 6.43 for the chloro variant was 0.41 µg/L and 1.2 µg/L, respectively. The estimation of the WATERNT Program (estimation of water solubility by fragments), led to values for water solubility of 2.5 and 2.8 µg/L for the bromo and chloro variant, respectively.
A test for water solubility with Disperse Blue 291.1 Cl using the shake flask method (not a suitable method for poorly water soluble substances) showed a water solubility of < 20 mg/L.
Based on these data, the estimated value of the WATERNT Program of 2.8 µg/L was chosen as the most valid one.
Key value for chemical safety assessment
- Water solubility:
- 2.8 µg/L
- at the temperature of:
- 25 °C
Additional information
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