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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, OECD 305 ”Bioaccumulation in Fish: Aqueous and Dietary Exposure"
- Principles of method if other than guideline:
- The determination of the bioconcentration factor (BCF) was performed by the BCFBAF model (v3.01) within EpiSuite (v4.1). The model is based on the relationship between the octanol/water partition coefficient and the bioconcentration factor of the training set. In order to improve the performance of the model correction factors for certain structural fragments were applied. Octanol can be viewed as a reasonable surrogate phase for lipids and biological organisms.
The predicted BCF value has been validated against experimental studies using the OECD 305 guideline or equivalent. - GLP compliance:
- no
- Remarks:
- Not applicable, (Q)SAR endpoint
- Specific details on test material used for the study:
- SMILES: CCCCN(CCCC)CN(CCCC)CCCC
- Radiolabelling:
- no
- Remarks:
- Not relevant, (Q)SAR study
- Details on sampling:
- Not applicable, in silico assessment
- Vehicle:
- no
- Remarks:
- Not applicable, in silico assessment
- Details on preparation of test solutions, spiked fish food or sediment:
- Not applicable, in silico assessment
- Test organisms (species):
- other: Data for the (Q)SAR training set were taken from several experimental studies using varying fish species.
- Details on test organisms:
- Not applicable, in silico assessment
- Route of exposure:
- aqueous
- Remarks:
- Data for the (Q)SAR training set were taken from several experimental studies using varying fish species with an aqueous route of exposure.
- Justification for method:
- other: (Q)SAR
- Remarks:
- REACH Regulation Article 13 & 25, in vivo testing should be used as a last resort and alternative test methods should be sought (e.g. QSAR). ECHAChapter R.11: PBT/vPvB assessment: Log Kow over 4.5 further assessment of bioaccumulation was required.
- Test type:
- other: Not applicable, in silico assessment
- Water / sediment media type:
- other: Not applicable, in silico assessment
- Hardness:
- Not applicable, in silico assessment
- Test temperature:
- Not applicable, in silico assessment
- pH:
- Not applicable, in silico assessment
- Dissolved oxygen:
- Not applicable, in silico assessment
- TOC:
- Not applicable, in silico assessment
- Salinity:
- Not applicable, in silico assessment
- Conductivity:
- Not applicable, in silico assessment
- Details on test conditions:
- Not applicable, in silico assessment
- Nominal and measured concentrations:
- Not applicable, in silico assessment
- Reference substance (positive control):
- not required
- Remarks:
- Not applicable, in silico assessment
- Details on estimation of bioconcentration:
- The determination of the bioconcentration factor (BCF) was performed by the BCFBAF model (v3.01) within EpiSuite (v4.1). The model is based on the relationship between the octanol/water partition coefficient and the bioconcentration factor of the training set. In order to improve the performance of the model correction factors for certain structural fragments were applied. Octanol can be viewed as a reasonable surrogate phase for lipids and biological organisms.
Descriptor values were assigned by the BCFBAF v3.01 model using CAS RN or SMILES descriptors already provided. The partition coefficient descriptor was assigned from a KREATiS high-accuracy (Q)SAR prediction (KREATiS, 2017; Project No. 000/BFS/1701(3)). The Log KOW used was 5.7. This is considered conservative in comparison to the embedded model within the BCFBAF model (KOWWIN v1.68), which derived a Log KOW of 5.14 for the substance.
Following classification of the constituent as either ionic or non-ionic by the model; the model applies regression methodology using an appropriate algorithm: by applying fragment contribution and correction factor application where applicable. For non-ionic substances the model then sequentially calculates an estimate the log BCF from the log Kow using:
1. For log Kow - 1.0 to 7.0 the algorithm is as follows:
Log BCF = 0.6598 x log Kow - 0.33 + Σ correction factors
2. For log Kow > 7.0 the algorithm is as follows:
Log BCF = -0.49 x log Kow + 7.554 + Σ correction factors
3. All constituents with a log Kow of less than 1.0 are assigned an estimated log BCF of 0.5.
The full description of the methodology is described in the corresponding QMRF named 'QMRF Title: BCFBAF v3.01 Bioconcentration Factor (BCF)' version 1.01; 01 September 2015. There are no transformations of units however anti-logarithmic conversions are made to log BCF predictions to generate the BCF estimates. - Key result
- Type:
- BCF
- Value:
- 113 L/kg
- Details on kinetic parameters:
- Not applicable, in silico assessment
- Metabolites:
- Not applicable, in silico assessment
- Results with reference substance (positive control):
- Not applicable, in silico assessment
- Details on results:
- Not applicable, in silico assessment - BCF determiend to be 113 L/kg wet wt.
- Reported statistics:
- Not applicable, in silico assessment
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR derived endpoint
- Conclusions:
- The QSAR model meets the criteria set out in section 1.3 of Annex XI to REACH and can be considered a reliable endpoint.
The bioconcentration factor of N,N,N’,N’-tetrabutylmethylenediamine, estimated BCFBAF v3.01 (EpiSuite v4.1), was 113 L/kg wet-wt., for fish. - Executive summary:
The bioconcentration factor (BCF) of N,N,N’,N’-tetrabutylmethylenediamine was predicted using the BCFBAF model v3.01 (EpiSuite v4.1). The input for the model were the molecular structure (SMILES notation) and the (Q)SAR derived Log KOW for the constituent (Log KOW 5.7; Thams P., 2017 Report No. 000/BFS/KOW/17001). This is considered conservative in comparison to the embedded model within the BCFBAF model (KOWWIN v1.68), which derived a Log KOW of 5.14 for the substance.
The QSAR model meets the criteria set out in section 1.3 of Annex XI to REACH and can be considered a reliable endpoint.
The BCF was reliably predicted as 113 L/kg wet-wt., for fish.
Reference
Description of key information
Bioconcentration factor (BCF) = 113 L/kg wet-wt., BCFBAF v3.01, K Paul, 2018.
Key value for chemical safety assessment
- BCF (aquatic species):
- 113 L/kg ww
Additional information
The bioconcentration factor (BCF) of N,N,N’,N’-tetrabutylmethylenediamine was predicted using the BCFBAF model v3.01 (EpiSuite v4.1). The input for the model were the molecular structure (SMILES notation) and the (Q)SAR derived Log KOWfor the constituent (Log KOW5.7; Thams P., 2017 Report No. 000/BFS/KOW/17001). This is considered conservative in comparison to the embedded model within the BCFBAF model (KOWWIN v1.68), which derived a Log KOW of 5.14 for the substance.
The QSAR model meets the criteria set out in section 1.3 of Annex XI to REACH and can be considered a reliable endpoint.
The BCF was reliably predicted as 113 L/kg wet-wt., for fish
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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