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EC number: 299-434-3 | CAS number: 93882-40-7
- 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:
- key study
- Study period:
- April 18, 2016 - June 7, 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7840 (Water Solubility)
- GLP compliance:
- yes
- Type of method:
- column elution method
- Specific details on test material used for the study:
- Batch Number: E00268-011-113/E00350-276
Sample Retest Date: March 26, 2017
Purity: 100% - Key result
- Water solubility:
- < 1.43 mg/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 1 000 mg/L
- Incubation duration:
- ca. 24 - ca. 72 h
- Temp.:
- 22 °C
- pH:
- ca. 8.01
- Remarks on result:
- not determinable because of methodological limitations
- Details on results:
- Mean measured test substance concentrations in samples processed from the treated test vessel stirred and equilibrated at 22°C for 24, 48, and 72 hours were all less than the LOQ (1.43 mg/L). With replicate determinations at
The pH of the dilution water used to prepare the test system vessels was 8.01 at 22°C. The measured pH of an aliquot from the treated test vessel stirred and equilibrated at 22°C for 24, 48, and 72 hours was 8.30, 8.30, and 8.28 respectively. The measured pH of an aliquot from negative control stirred and equilibrated at 22°C for 24, 48, and 72 hours was 8.28, 8.31, and 8.32 respectively. - Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The water solubility of EXP1504385 in well water at 22 ºC was determined using the slow stir method. Solubility samples were collected, filtered, acidified and analyzed for TOC content. The mean water solubility (n = 9) was determined to be <1.43 mg/L. - Executive summary:
The study was performed based in part on procedures in the U.S. EPA Product Properties Test Guidelines,OPPTS 830.7840,Water Solubility: Column Elution Method; Shake Flask Method and OECD Guideline for the Testing of Chemicals, 105: Water Solubility. The experimental portion of the definitive study was conducted between April 18, 2016 and April 22, 2016.
The water solubility of EXP1504385 in well water at 22 ºC was determined using the slow stir method. Solubility samples were collected, filtered, acidified and analyzed for TOC content. The mean water solubility (n = 9) was determined to be <1.43 mg/L.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 15th November 2016
- 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
- Guideline:
- other: REACH Guidance on QSAR R.6.
- Principles of method if other than guideline:
- Executed by EPI Suite in QSAR Toolbox 3.4.0.17 to estimate the water solubility based on the structure.
- GLP compliance:
- no
- Remarks:
- No applicable to QSAR
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- ca. 0 mg/L
- Remarks on result:
- not measured/tested
- Remarks:
- QSAR
- Details on results:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by EPI Suite v4.10.
The water solubility for the representative structure was estimate to be 4.02E-14 mg/L. - Conclusions:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17 executed by EPI Suite v4.10.
The water solubility for the representative structure was estimate to be 4.02E-14 mg/L. - Executive summary:
A water solubility study was conducted and estimated that the Substance will have mean water solubility <1.43 mg/L as the values obtained were considered to be below the limit of quantification. The complex nature and physical properties of the substance made it difficult to measure the water solubility of the Substance accurately. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance.
The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by EPI Suite v4.10. The water solubility for the representative structure was estimate to be 4.02E-14 mg/L.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 15th November 2016
- 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
- Guideline:
- other: REACH Guidance on QSAR R.6.
- Principles of method if other than guideline:
- Executed by EPI Suite (Fragment) in QSAR Toolbox 3.4.0.17 to estimate the water solubility based on the structure.
- GLP compliance:
- no
- Remarks:
- No applicable to QSAR
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- ca. 0 mg/L
- Remarks on result:
- not measured/tested
- Remarks:
- QSAR
- Details on results:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by EPI Suite (fragment) v4.10.
The water solubility for the representative structure was estimate to be 8.23E-07 mg/L. - Conclusions:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17 executed by EPI Suite (Fragment)v4.10.
The water solubility for the representative structure was estimate to be 8.23E-07 mg/L. - Executive summary:
A water solubility study was conducted and estimated that the Substance will have mean water solubility <1.43 mg/L as the values obtained were considered to be below the limit of quantification. The complex nature and physical properties of the substance made it difficult to measure the water solubility of the Substance accurately. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance.
The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by EPI Suite (Fragment) v4.10. The water solubility for the representative structure was estimate to be 8.23E-07 mg/L.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 15th November 2016
- 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
- Guideline:
- other: REACH Guidance on QSAR R.6.
- Principles of method if other than guideline:
- Executed by QSAR "WS (Multicase)" in QSAR Toolbox 3.4.0.17 to estimate the water solubility based on the structure.
- GLP compliance:
- no
- Remarks:
- No applicable to QSAR
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- ca. 0 mg/L
- Remarks on result:
- not measured/tested
- Remarks:
- QSAR
- Details on results:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by QSAR "WS (Multicase)".
The water solubility for the representative structure was estimate to be 5.00E-06 mg/L. - Conclusions:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17 executed by QSAR "WS (Multicase)".
The water solubility for the representative structure was estimate to be 5.00E-06 mg/L. - Executive summary:
A water solubility study was conducted and estimated that the Substance will have mean water solubility <1.43 mg/L as the values obtained were considered to be below the limit of quantification. The complex nature and physical properties of the substance made it difficult to measure the water solubility of the Substance accurately. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance.
The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by QSAR "WS (Multicase)". The water solubility for the representative structure was estimate to be 5.00E-06 mg/L.
Referenceopen allclose all
Water Solubility of EXP1504385 at 22°C
Sample Number (523C-210,222-) |
Sampling Interval (hrs) |
Concentrations of the Test Substance |
|
||||
Nominal (mg/mL) |
Measured5 (mg C/L) |
Background1,5,6 Corrected Result (mg C/L) |
Analytical2,5,6Result (mg/L) |
Mean Analytical Result4 (mg/L) |
%3Difference |
||
V2-24-1 |
24 |
0.0500 |
1.038 |
(0.302) |
(0.430) |
<LOQ |
|
V2-24-2 |
24 |
0.0500 |
(0.9411) |
(0.205) |
(0.292) |
N/A |
|
V2-24-3 |
24 |
0.0500 |
(0.8253) |
(0.0891) |
(0.127) |
|
|
V2-48-1 |
48 |
0.0500 |
(0.7482) |
(0.0120) |
(0.0171) |
<LOQ |
|
V2-48-2 |
48 |
0.0500 |
(0.6540) |
(-0.0822) |
(-0.117) |
N/A |
|
V2-48-3 |
48 |
0.0500 |
(0.7410) |
(0.00478) |
(0.00682) |
|
|
V2-72-1 |
72 |
0.0500 |
(0.8296 |
(0.0934) |
(0.133) |
<LOQ |
N/A |
V2-72-2 |
72 |
0.0500 |
(0.8966) |
(0.160) |
(0.229) |
||
V2-72-3 |
72 |
0.0500 |
(0.7769) |
(0.0407) |
(0.0580) |
||
Overall Mean (24, 48, and 72 hrs) Standard Deviation CV |
<LOQ N/A N/A |
|
|
||||
1Background Corrected Result (mg C/L) = Measured Result (mg C/L) – Overall Mean of the Negative Control samples (0.736 mg C/L). 2Analytical Result (mg/L) = Background Corrected Result (mg C/L) / %C in Test Substance (70.1%) x 100. 3 % Difference is calculated as absolute value of the difference between two mean results for two consecutive sampling intervals divided by the mean of the results for the two intervals. Because the analytical results were less than LOQ, the percent difference could not be calculated. 4The method limit of quantitation (LOQ) for EXP1504385 in well water was 1.43 mg/L, calculated as the concentration of the lowest level calibration standard (1.00 mg C/L) divided by the wt %C in the test substance (70.1%). 5Results in parentheses are extrapolated values, below the LOQ for the analytical method. 6Results were generated using Microsoft®Excel 2010 in full precision mode. Manual calculations may differ. |
Description of key information
One study was conducted and estimated that the Substance will have water solubility <1.43 mg/L as the values obtained were considered to be below the limit of quantification. The complex nature and physical properties of the substance made it difficult to measure the water solubility of the Substance accurately. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance. The QSAR assessments estimate the water solubility values for Substance to be between 5.00E-6 - 4.02E-14 mg/L. These values have been estimated from EpiSuite 4.10 and Multicase models in the QSAR Toolbox 3.4.0.17.
Therefore the QSAR predictions are considered more representative of the Substance and have been selected as a value for the CSA.
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
The QSAR prediction for water solubility of 5.0E-6 was selected as it was considered to be more representative of the Substance. Due to the complex nature and physical properties of the Substance it was not possible to measure a value for the water solubility of this Substance.
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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