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Diss Factsheets
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EC number: 948-040-6 | 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 15 February 2018
- 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
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11.
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: CCCCNCCCC
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to attached justification.
5. APPLICABILITY DOMAIN
Please refer to attached justification.
6. ADEQUACY OF THE RESULT
Please refer to attached justification. - Guideline:
- other: ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- - Software tool(s) used including version:
Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11.
- Model(s) used:
KOCWIN v2.00 - Specific details on test material used for the study:
- SMILES notation: CCCCNCCCC
- Key result
- Type:
- log Koc
- Value:
- 2.43 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Remarks:
- Dibutylamine esult derived using Kow method
- Type:
- log Koc
- Value:
- 2.475 dimensionless
- Remarks on result:
- other: QSAR predicted value
- Remarks:
- Dibutylamine result derived using MCI method
- Conclusions:
- The adsorption/desorption coefficient (Log Koc) of the constituent dibutylamine was estimated to be 2.4303 (Log Kow method). The substance is therefore considered to have medium mobility in soil in accordance with the McCall (1981) classification scheme.
- Executive summary:
QSAR Prediction. – The adsorption/desorption coefficient of the test item constituent dibutylamine was predicted using KOCWIN v2.00; integrated within the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11. In accordance with ECHA’s Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint Specific Guidance (Version 6.0 – July 2017), Section R.7.1.15.4, it is suitable to use an QSAR value to fulfil this endpoint under certain circumstances.
Two predictions were performed using the Log Kow method and the MCI method. In both instances the constituent dibutylamine was within the molecular weight domain of the models training set, furthermore surface activity was ruled out following structural assessment. The accuracy of the prediction was refined using predicted Log Kow values derived using iSafeRat® – Version 1.8.
The adsorption/desorption coefficient of the test item constituent dibutylamine was estimated to be 2.4303 (Log Kow method). The substance is therefore considered to have medium mobility in soil in accordance with the McCall (1981) classification scheme.
Reference
Constituent |
Estimated log10Koc |
|
MCI method |
Kowmethod |
|
N,N,N',N'-tetrabutylmethylenediamine |
4.1600 |
3.9472 |
dibutylamine |
2.4755 |
2.4303 |
KOCWIN is not underpinned by chemical or biological mechanisms. The model uses two separate methodologies, Molecular Connectivity Index (MCI) and Log Kow methodology.
MCI methodology:
Two separate linear regressions were performed. The first regression related log Koc of non-polar compounds to the first-order MCI in the absence of correction factors. The second regression related log Koc of polar compounds and included correction factors. The regression coefficients were derived via multiple linear regression of the correction descriptors to the residual error of the prediction from the non-polar equation.
Log Kow methodology:
Separate equations correlating log Koc with log Kow were derived for nonpolar and polar compounds, as with the MCI methodology a set of regressions were performed for non-polar and polar compounds. Effectively, the log Kow methodology replaces the MCI descriptor with log Kow and derives similar equations.
Applicability Domain:
Both the MCI and Log Kow methodologies have a low degree of error within the limits of the training set when you examine the coefficient of determination and the standard deviation. Both N,N,N',N'-tetrabutylmethylenediamine and dibutylamine fall within of the domain of the training set.
As such the results of these estimations can be considered to be reliable given the limits of the test set.
Description of key information
Adsorption/desorption coefficient: Constituent 2 (dibutylamine) = 2.4303 (EPI Suite, KOCWIN v2.00, Log Kow method); ECHA's Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals - May 2008, (2018)
Key value for chemical safety assessment
- Koc at 20 °C:
- 269
Additional information
- N,N,N',N'-tetrabutylmethylenediamine = 3.9472 (Log Kowmethod) (immobile (1981))
- dibutylamine = 2.4303 (Log Kowmethod) (medium mobility; McCall (1981))
QSAR Predictions – The adsorption/desorption coefficient of the test item constituents N,N,N',N'-tetrabutylmethylenediamine and dibutylamine were predicted using KOCWIN v2.00; integrated within the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11. In accordance with ECHA’s Guidance on Information Requirements and Chemical Safety Assessment Chapter R.7a: Endpoint Specific Guidance (Version 6.0 – July 2017), Section R.7.1.15.4, it is suitable to use an QSAR value to fulfil this endpoint under certain circumstances.
Two predictions were performed on each constituent using the Log Kowmethod and the MCI method. In all instances the constituents were within the molecular weight domain of the models training set, furthermore surface activity was ruled out following structural assessment. The accuracy of the prediction was refined using predicted Log Kowvalues derived using iSafeRat® – Version 1.8.
The adsorption/desorption coefficient of the test item constituents were estimated to be:
[LogKoc: 0.386]
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