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EC number: 205-596-8 | CAS number: 143-27-1
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-12-20
- 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: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: CCCCCCCCCCCCCCCCN
- Key result
- Type:
- log Pow
- Partition coefficient:
- 6.73
- Temp.:
- 25 °C
- Remarks on result:
- other: QSAR predicted value. The substance is within the applicability domain of the model.
- Conclusions:
- Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.73 at 25 °C. The substance is within the applicability domain of the model.
- Executive summary:
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using KOWWIN v1.68 the log Kow of the test item was calculated to be 6.73 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:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- from 2020-02-12 to 2020-02-20
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 27 July 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- 31 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 2.47
- Temp.:
- 20 °C
- pH:
- 7.34
- Conclusions:
- The log Pow was determined to be > 2.47.
- Executive summary:
A study was conducted according to OECD No. 107 and EU Regulation No 440/2008, Part A, Method A.8. to determine the octanol-water partition coefficient with the flask method. Therefore, three experiments were carried out applying different n-octanol:water ratios (1:1, 1:2 and 2:1). the partition coefficient (Pow) of the test item in an n-octanol:water two-phase system could not unambiguously determined because the concentration in the water phase was below the detection limit. Therefore, the Pow is biased by the initial concentration and the solvent ratio.The log Pow is > 2.47 ± 0.103 (95 % confidence interval) under the test conditions.
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance does not dissolve in water or in octanol
Referenceopen allclose all
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 6.73
SMILES : CCCCCCCCCCCCCCCCN
CHEM :
MOL FOR: C16 H35 N1
MOL WT : 241.46
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3[aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
15 |
-CH2- [aliphatic carbon] |
0.4911 |
7.3665 |
Frag |
1 |
-NH2[aliphatic attach] |
-1.4148 |
-1.4148 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = |
|
|
|
6.7280 |
Ratio of solvents (n-octanol : water) |
Measured concentration in n-octanol phase (μg/mL) |
Measured concentration in aqueous phase (μg/mL) |
pH |
Recovery |
Mean 1:1 |
1373.2 |
< 5 |
7.46 |
103 % |
Mean 1:2 |
1983.3 |
< 5 |
7.34 |
100 % |
Mean 2:1 |
1016.6 |
< 5 |
7.85 |
102 % |
Ratio of solvents (n-octanol : water) |
Partition coefficient Pow |
Log Partition coefficient Log Pow |
1:1 |
274.6 |
2.44 |
1:2 |
396.7 |
2.60 |
2:1 |
203.3 |
2.31 |
Mean all |
302.6 |
2.47 |
Conf. int. (95 %) |
71.436 |
0.103 |
In conclusion, the partition coefficient (Pow) of the test item in an n-octanol - water two-phase system could not unambiguously determined because the concentration in the water phase was below the detection limit. Based on the conditions used in this study, the Pow of the test item was determined to be 302.6 ± 71.436 (95 % confidence interval) using the shake flask method. The log Pow is > 2.47 ± 0.103 (95 % confidence interval).
Description of key information
Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.73 at 25 °C. The substance is within the applicability domain of the model (reference 4.7-1).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.73
- at the temperature of:
- 25 °C
Additional information
A study was conducted according to OECD No. 107 and EU Regulation No 440/2008, Part A, Method A.8. to determine the octanol-water partition coefficient with the flask method. Therefore, three experiments were carried out applying different n-octanol:water ratios (1:1, 1:2 and 2:1). The partition coefficient (Pow) of the test item in an n-octanol:water two-phase system could not unambiguously determined because the concentration in the water phase was below the detection limit. The log Pow is > 2.47 ± 0.103 (95 % confidence interval) under the test conditions (reference 4.7-3). The study was waived because the test item is practically insoluble in water as determined in reference 4.8-1 (reference 4.7-2).
The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency. Using KOWWIN v1.68 the log Kow of the test item was calculated to be 6.73 at 25 °C (EPI Suite, 2014). The substance is within the applicability domain of the model. The calculation based on the uncharged molecule (reference 4.7-1).
In conclusion, the study according to OECD No. 107 and EU Regulation No 440/2008, Part A, Method A.8. could not unambiguously determined the log Pow because the concentration in the water phase is below the detection limit. The low solubility of the water leads to methodological limitations. Because the test item is practically insoluble in water also other tests are technically not feasible. Therefore, the study was waived and instead the value of the QSAR prediction was used as key value for chemical safety assessment.
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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