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EC number: 947-785-4 | CAS number: -
- 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
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE
EPI Suite (US EPA) 4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(=O)(C1C(C(=O)NCCNCCNCCN)C(CCCCCC)C=CC1CCCCCCCC(=O)NCCNCCNCCN)NCCNCCNCCN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Partition coefficient (n-Octanol/Water)
- Unambiguous algorithm:
Results of the two successive multiple regressions (first for atom/fragments and second for correction factors) yield the following general equation for estimating log P of any organic compound: log P = Σ(fini ) + Σ(cjnj ) + 0.229 (num = 2447, r2 = 0.982, std dev = 0.217, mean error = 0.159)
- Defined domain of applicability:
Log P estimates are less accurate for compounds outside the MW range (18.02 – 719.92) of the training set compounds or of the validation set compounds (27.03 – 991.15), and/or that have more instances of a given fragment than the maximum for all training set compounds.
- Appropriate measures of goodness-of-fit and robustness and predictivity: R² = 0.94
- Mechanistic interpretation:
KOWWIN uses a "fragment constant" methodology to predict log P. 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 log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995).
5. APPLICABILITY DOMAIN
- Descriptor domain: Molecular weight 781.19
- Structural and mechanistic domains:
Functional groups are within the domain of the model.
-CH3 (aliphatic carbon) 1 fragment
-CH2- (aliphatic carbon) 30 fragments
-CH (aliphatic carbon) 4 fragments
=CH- or =C< (olefinic carbon) 2 fragments
-NH2 (aliphatic attach) 3 fragments
-NH- (aliphatic attach) 9 fragments
-C(=O)N (aliphatic attach) 3 fragments
- Similarity with analogues in the training set:
There are close structural analogues (e.g., e.g., aliphatic amines, amides, etc.) in the training set.
6. ADEQUACY OF THE RESULT
The prediction is reliable and log Kow is required for risk assessment and classification and labelling purposes.
This endpoint study record is part of a Weight of Evidence approach comprising of several (QSAR) predictions. The data sources agree as to the partition coefficient value and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite (US EPA) 4.1
- Model(s) used: KOWWIN v1.68 (September 2010)
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: C(=O)(C1C(C(=O)NCCNCCNCCN)C(CCCCCC)C=CC1CCCCCCCC(=O)NCCNCCNCCN)NCCNCCNCCN
Molecular formula: C40 H84 N12 O3
Mol Wt.: 781.19 - Type:
- log Pow
- Partition coefficient:
- -1.56
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: temp. and pH are defaults used by KOWWIN
- Conclusions:
- The EPI Suite (US EPA) Version 4.1 model KOWWIN v1.68 (September 2010) estimated the Log Kow to be -1.56.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE
EPI Suite (US EPA) 4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C1(=O)C2C(C(=O)N1CCNCCNCCN)C(CCCCCC)C=CC2CCCCCCCC(=O)NCCNCCNCCN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Partition coefficient (n-Octanol/Water)
- Unambiguous algorithm:
Results of the two successive multiple regressions (first for atom/fragments and second for correction factors) yield the following general equation for estimating log P of any organic compound: log P = Σ(fini ) + Σ(cjnj ) + 0.229 (num = 2447, r2 = 0.982, std dev = 0.217, mean error = 0.159)
- Defined domain of applicability:
Log P estimates are less accurate for compounds outside the MW range (18.02 – 719.92) of the training set compounds or of the validation set compounds (27.03 – 991.15), and/or that have more instances of a given fragment than the maximum for all training set compounds.
- Appropriate measures of goodness-of-fit and robustness and predictivity: R² = 0.94
- Mechanistic interpretation:
KOWWIN uses a "fragment constant" methodology to predict log P. 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 log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995).
5. APPLICABILITY DOMAIN
- Descriptor domain: Molecular weight 781.19
- Structural and mechanistic domains:
Functional groups are within the domain of the model.
-CH3 (aliphatic carbon) 1 fragment
-CH2- (aliphatic carbon) 24 fragments
-CH (aliphatic carbon) 4 fragments
=CH- or =C< (olefinic carbon) 2 fragments
-NH2 (aliphatic attach) 2 fragments
-NH- (aliphatic attach) 5 fragments
-N< (aliphatic attach) 1 fragment
-C(=O)N (aliphatic attach) 3 fragments
-CO-N-CO- 5 member ring (not pyrroledione) 1 fragment
- fuesed aliphatic ring correction applied
- Similarity with analogues in the training set:
There are close structural analogues (e.g., e.g., aliphatic amines, amides, etc.) in the training set.
6. ADEQUACY OF THE RESULT
The prediction is reliable and log Kow is required for risk assessment and classification and labelling purposes.
This endpoint study record is part of a Weight of Evidence approach comprising of several (QSAR) predictions. The data sources agree as to the partition coefficient value and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite (US EPA) 4.1
- Model(s) used: KOWWIN v1.68 (September 2010)
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: C1(=O)C2C(C(=O)N1CCNCCNCCN)C(CCCCCC)C=CC2CCCCCCCC(=O)NCCNCCNCCN
Molecular formula: C34 H66 N8 O3
Mol Wt.: 634.96 - Type:
- log Pow
- Partition coefficient:
- 1.2
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: temp. and pH are defaults used by KOWWIN
- Conclusions:
- The EPI Suite (US EPA) Version 4.1 model KOWWIN v1.68 (September 2010) estimated the Log Kow to be 1.2.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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:
- 1. SOFTWARE
EPI Suite (US EPA) 4.1
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C(=O)(CCCCCCCCC=CCC=CCCCC)NCCNCCNCCN
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Partition coefficient (n-Octanol/Water)
- Unambiguous algorithm:
Results of the two successive multiple regressions (first for atom/fragments and second for correction factors) yield the following general equation for estimating log P of any organic compound: log P = Σ(fini ) + Σ(cjnj ) + 0.229 (num = 2447, r2 = 0.982, std dev = 0.217, mean error = 0.159)
- Defined domain of applicability:
Log P estimates are less accurate for compounds outside the MW range (18.02 – 719.92) of the training set compounds or of the validation set compounds (27.03 – 991.15), and/or that have more instances of a given fragment than the maximum for all training set compounds.
- Appropriate measures of goodness-of-fit and robustness and predictivity: R² = 0.94
- Mechanistic interpretation:
KOWWIN uses a "fragment constant" methodology to predict log P. 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 log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995).
5. APPLICABILITY DOMAIN
- Descriptor domain: Molecular weight 781.19
- Structural and mechanistic domains:
Functional groups are within the domain of the model.
-CH3 (aliphatic carbon) 1 fragment
-CH2- (aliphatic carbon) 18 fragments
=CH- or =C< (olefinic carbon) 4 fragments
-NH2 (aliphatic attach) 1 fragment
-NH- (aliphatic attach) 3 fragments
-C(=O)N (aliphatic attach) 1 fragment
- Similarity with analogues in the training set:
There are close structural analogues (e.g., e.g., aliphatic amines, amides, etc.) in the training set.
6. ADEQUACY OF THE RESULT
The prediction is reliable and log Kow is required for risk assessment and classification and labelling purposes.
This endpoint study record is part of a Weight of Evidence approach comprising of several (QSAR) predictions. The data sources agree as to the partition coefficient value and are sufficient to fulfil the information requirements as further explained in the provided endpoint summary. - Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite (US EPA) 4.1
- Model(s) used: KOWWIN v1.68 (September 2010)
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information' - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: C(=O)(CCCCCCCCC=CCC=CCCCC)NCCNCCNCCN
Molecular formula: C24 H48 N4 O1
Mol Wt.: 408.68 - Type:
- log Pow
- Partition coefficient:
- 4.72
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: temp. and pH are defaults used by KOWWIN
- Conclusions:
- The EPI Suite (US EPA) Version 4.1 model KOWWIN v1.68 (September 2010) estimated the Log Kow to be 4.72.
Referenceopen allclose all
Description of key information
The substance is an UVCB substance. Due to its complex composition, methods for the experimental measurement of octanol-water partition coefficient (Kow) of fatty acids, tall-oil, reaction products with maleic anhydride and triethylenetetramine are technically not applicable. On the basis of the high solubility in water (fully miscible in the range of 5 - 95% by weight) and the chemical nature, Kow value for the substance is expected to be low. Estimated Log Kow value for the main constituents have been estimated using KOWWIN (v.1.68, September 2010; US EPA) and were for the three main components -1.56, 1.2 and 4.72, respectively. Considering the ratios of components this results in a weighted value for log Pow of 1.74, rounded up conservatively to 2, which is the value uesed for hazard and risk assessment. It should be noted that higher amounts of maleic anhydride as starting material do result in lower log Pow values. The log Pow value conservatively estimated (~2) is in good alignment with the observation of the substance being fully miscible in water.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2
- at the temperature of:
- 20 °C
Additional information
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.