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EC number: 425-660-0 | CAS number: 165101-57-5
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Study period:
- from 2005-04-07 to 2005-04-13
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- As the adsorption of the test item could not be determined experimentally, the Koc was estimated using PCKOW method from EpiSuite and reported in the final study report.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Deviations:
- yes
- Remarks:
- Estimation of KOC was performed using specialist chemical estimation software.
- Principles of method if other than guideline:
- No determination was possible using the HPLC screening method, according to EU Method C.19 for the following reasons:
i) As the test material was found to hydrolyse rapidly, it was considered that it would react with the mobile phase (containing 45% water) used.
ii) At the specified pH range for testing (approximately 5.5 to 7.5), the test material was estimated to be cationic (pKa calculated to be 7.4, but shown by method development to be ionised up to approximately pH 10). Cationic species are known to interact with the column used via ionic interactions with the silanol groups present on the stationary phase.
Therefore, a calculated estimate of KOC wa performed using specialist chemical estimation software (PCKOC for Windows version 1.66 © US Environmental Protection Agency). - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- other: calculation
- Radiolabelling:
- no
- Computational methods:
- A calculated estimate of KOC was performed using specialist chemical estimation software (PCKOC for Windows version 1.66 © US Environmental Protection Agency). The accuracy of the software in its ability to assess the adsorption coefficient of reference compounds containing functional groups present in the test material (including tertiary amines and heterocyclic rings) were compared to available literature values.
- Key result
- Type:
- Koc
- Value:
- 1 411 L/kg
- Remarks on result:
- other: The Koc of the test material was estimated using specialist chemical estimation software.
- Key result
- Type:
- log Koc
- Value:
- 3.15 dimensionless
- Remarks on result:
- other: The Koc of the test material was estimated using specialist chemical estimation software.
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The KOC of the test material was estimated to be 1411 (log Koc = 3.15).
- Executive summary:
No determination of adsorption coefficient was possible using the HPLC Screening method according to EU Method C.19 as the test material was expected to hydrolyse rapidly within the mobile phase (containing 45 % water) used. Furthermore, at the specified pH range for testing (approximately 5.5 to 7.5), the test material was estimated to be cationic and thus, is expected to interact with the column used via ionic interactions on the silanol groups present on the stationary phase.
Therefore, a calculated estimate of KOC was performed using specialist chemical estimation software (PCKOC for Windows version 1.66 © US Environmental Protection Agency).
The adsorption coefficient was estimated to be 1411 (log Koc = 3.15).
However, due to the rapid hydrolysis of the test material and the fact that it would most likely be ionised in the environmental pH range, the actual uptake into soil may differ from that indicated by this result.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-10-30
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using estimated or experimentally derived log Kow
- GLP compliance:
- no
- Type of method:
- other: calculation
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 4.20 (experimental value, IUCLID Section 4.8)
- Key result
- Type:
- Koc
- Value:
- 1 237 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Type:
- log Koc
- Value:
- 3.09 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using KOCWIN v2.00 the log KOC of the test item was calculated to be 1237 L/kg at 25 °C. The substance is within the applicability domain of the model. Thus, the estimation is considered accurate.
- Executive summary:
The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 1237 L/kg at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-10-30
- 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:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using first-order Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Type of method:
- other: calculation
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 1 484 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Type:
- log Koc
- Value:
- 3.17 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Using KOCWIN v2.00 the log KOC of the test item was calculated to be 1484 L/kg at 25 °C. The substance is within the applicability domain of the model. Thus, the estimation is considered accurate.
- Executive summary:
The logKoc was calculated using KOCWIN v2.00 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOCWIN v2.00 the log Koc of the test item was calculated to be 1484 L/kg at 25 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Referenceopen allclose all
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered): 4.20
Non-Corrected Log Koc (0.55313 logKow + 0.9251): 3.2482
Fragment Correction(s):
3 Nitrogen to Carbon (aliphatic) (-N-C) : -0.0654
1 Ether, aliphatic (-C-O-C-) : -0.0906
Corrected Log Koc: 3.0923
Estimated Koc: 1237 L/kg
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index: 7.829
Non-Corrected Log Koc (0.5213 MCI + 0.60): 4.6812
Fragment Correction(s):
3 Nitrogen to Carbon (aliphatic) (-N-C) : -0.6382
1 Ether, aliphatic (-C-O-C-) : -0.8716
Corrected Log Koc: 3.1714
Estimated Koc: 1484 L/kg
Description of key information
The KOC of the test material was estimated to be 1484 (log Koc = 3.17).
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 484
Additional information
No determination of adsorption coefficient was possible using the HPLC Screening method according to EU Method C.19 as the test material was expected to hydrolyse rapidly within the mobile phase (containing 45 % water) used. Furthermore, at the specified pH range for testing (approximately 5.5 to 7.5), the test material was estimated to be cationic and thus, is expected to interact with the column used via ionic interactions on the silanol groups present on the stationary phase. Therefore, a calculated estimate of KOC was performed using specialist chemical estimation software (PCKOC for Windows version 1.66 © US Environmental Protection Agency).
The adsorption coefficient was estimated to be 1411 (log Koc = 3.15). However, due to the rapid hydrolysis of the test material and the fact that it would most likely be ionised in the environmental pH range, the actual uptake into soil may differ from that indicated by this result.
Additionally, an estimation of the Koc was performed with current QSAR models using the Kow method and the MCI method. Using the Kow Method, the Koc was estimated to be 1237 L/kg. Using the MCI method the Koc was estimated to be 1484 L/kg. For both methods, the test item is in the applicability domain, threfore, the predictions are considered as valid. For further risk assessment the Koc value of 1484 L/kg was used.
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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