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Diss Factsheets
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EC number: 700-584-3 | CAS number: 1217271-02-7
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2015-04-10
- 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:
- QSAR prediction
- Principles of method if other than guideline:
- KOCWIN (v2.00): estimation using estimated log Kow (please refer to IUCLID section 4.7)
- GLP compliance:
- no
- Type of method:
- other: QSAR estimation: KOCWIN v2.00: Koc estimate from log Kow
- Test temperature:
- 25 °C
- Computational methods:
- - Other: log Kow used for estimation: 5.71 (estimated by KOCWIN, please refer to IUCLID section 4.7)
- Key result
- Type:
- Koc
- Value:
- 5 910 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.
- Key result
- Type:
- log Koc
- Value:
- 3.772 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.
- Conclusions:
- Using KOCWIN v2.00 the log Koc of the test item was calculated to be 3.7716 and Koc to be 5910 L/kg at 25 °C.
- Executive summary:
The log Koc was calculated using KOCWIN v2.00 via log Kow method 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 .7716 and Koc to be 5910 L/kg at 25 °C.
Assessment of estimation domain
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:
- supporting study
- Study period:
- 2015-04-10
- 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:
- QSAR prediction
- 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: QSAR estimation: KOCWIN v2.00: Koc estimate from MCI
- Test temperature:
- 25 °C
- Key result
- Type:
- Koc
- Value:
- 70 160 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.
- Key result
- Type:
- log Koc
- Value:
- 5.846 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: For assessment of the estimation domain and the applicability of the model please refer to the attached QMRF and QPRF documents.
- Conclusions:
- Using KOCWIN v2.00 the log Koc of the test item was calculated to be 5.8461 and Koc to be 7.016E+5 L/kg at 25 °C.
- Executive summary:
The log Koc was calculated using KOCWIN v2.00 via MCI method 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 5.8461 and Koc to be 7.016E+5 L/kg at 25 °C.
Assessment of estimation domain
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
- Data waiving:
- study scientifically not necessary / other information available
- Justification for data waiving:
- the study does not need to be conducted because the substance and its relevant degradation products decompose rapidly
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
==============================
SMILES : CC(C)(CN1CCOCC1)C=NC3CC(C)(C)CC(C)(CN=CC(C)(C)CN2CCOCC2)C3
CHEM :
MOL FOR: C28 H52 N4 O2
MOL WT : 476.75
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from Log Kow:
-------------------------
Log Kow (Kowwin estimate |
5.71 |
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... |
4.0835 |
Fragment Correction(s) |
|
6 Nitrogen to Carbon (aliphatic) (-N-C).. |
-0.1307 |
2 Ether, aliphatic (-C-O-C-) |
-0.1812 |
Corrected Log Koc |
3.7716 |
Estimated Koc |
5910 L/kg |
KOCWIN Program (v2.00) Results:
==============================
SMILES : CC(C)(CN1CCOCC1)C=NC3CC(C)(C)CC(C)(CN=CC(C)(C)CN2CCOCC2)C3
CHEM :
MOL FOR: C28 H52 N4 O2
MOL WT : 476.75
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index |
15.856 |
Non-Corrected Log Koc (05213 MCI + 060) |
8.8656 |
Fragment Correction(s) |
|
6 Nitrogen to Carbon (aliphatic) (-N-C) |
-1.2764 |
2 Ether, aliphatic (-C-O-C-) |
-1.7432 |
Corrected Log Koc |
5.8461 |
Estimated Koc |
7.016e+005 L/kg |
Description of key information
The performance of the adsorption/desorption screening test is scientifically unjustified. REACH Regulation (EC) No 1907/2006, Annex VIII Sect. 9.3.1., Col. 2, states as follows:
"9.3.1. The study does not need to be conducted if:
– based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient); or
– the substance and its relevant degradation products decompose rapidly."
Due to rapid decomposition (hydrolysis) of the test substance upon contact with water, measurement of the adsorption behaviour of the test substance is technically not feasible.
Key value for chemical safety assessment
- Koc at 20 °C:
- 70 160
Additional information
Waiver
The performance of the adsorption/desorption screening test is scientifically unjustified. REACH Regulation (EC) No 1907/2006, Annex VIII Sect. 9.3.1., Col. 2, states as follows:
"9.3.1. The study does not need to be conducted if:
– based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient); or
– the substance and its relevant degradation products decompose rapidly."
Due to rapid decomposition (hydrolysis, please refer to IUCLID section 5.1.2) of the test substance upon contact with water, measurement of the adsorption behaviour of the test substance is technically not feasible.
QSAR estimation
The log Koc was calculated using KOCWIN v2.00 via MCI and log Kow method as part of EPISuite v4.11 from US Environmental Protection Agency.
Using MCI method the log Koc of the test item was calculated to be 5.8461 and Koc to be 7.016E+5 L/kg at 25 °C. Using log Kow method the log Koc of the test item was calculated to be 3.7716 and Koc to be 5910 L/kg at 25 °C. The substance is not within the applicability domain the models. Thus, the estimation may be less accurate. The log Koc of 5.8461 was regarded as worst case assumption and was therefore chosen as key value for chemical safety assessment.
Assessment of estimation domain
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.
The log Koc was calculated using KOCWIN v2.00 via MCI method 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 5.71 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.
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.