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Diss Factsheets
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EC number: 308-662-5 | CAS number: 98171-53-0
- 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
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2018-03-29
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
Test guideline
- Guideline:
- other: QSAR calculation
- Version / remarks:
- KOCwin vs. 2.0 EpiSuite (US-EPA)
- Principles of method if other than guideline:
- scientifically accepted QSAR calcualation
- GLP compliance:
- no
- Type of method:
- other: scientifically accepted QSAR calcualation
Test material
- Reference substance name:
- Butanoic acid, 4-amino-4-oxosulfo-, N-coco alkyl derivs., monosodium salts, compds. with triethanolamine
- EC Number:
- 308-662-5
- EC Name:
- Butanoic acid, 4-amino-4-oxosulfo-, N-coco alkyl derivs., monosodium salts, compds. with triethanolamine
- Cas Number:
- 98171-53-0
- IUPAC Name:
- Butanoic acid, 4-amino-4-oxosulfo-, N-coco alkyl derivs., monosodium salts, compds. with triethanolamine
Constituent 1
Study design
- Test temperature:
- not required
HPLC method
- Details on study design: HPLC method:
- not required
Batch equilibrium or other method
- Analytical monitoring:
- not required
- Computational methods:
- by QSAR (KOCwin vs. 2.0 of EpiSuite, US EPA)
Results and discussion
Adsorption coefficient
- Key result
- Sample No.:
- #1
- Type:
- log Koc
- Value:
- 0.372 L/kg
- pH:
- 7
- Temp.:
- 20 °C
Any other information on results incl. tables
See attachment : Adsorption & Desorption values - modelled log KOC in chap. 13
In order to deviate PNEC values for sediment and soil organisms to be used in the risk assessment, a KOC value was modelled on the basis of log POW values by QSAR (KOCwin vs. 2.0 of EpiSuite, US EPA). The individual KOC values were used to derive a weighted mean log KOC. Therefore the individual log KOC values were multiplied with the individual amount according to their share of the UVCB, and subsequently summed up. The modelled log KOW value is 0.372.
In order to verify that the substructures are in the applicability domain confirming calcualtions were performed for the substructure in the QSAR tool Catalogic 5.12.1 (part of OECD toolbox). By choosing the model BCF base-line model v. 02.09), the structures were checked for the applicability domain and the log KOW (alsovalid for EpiSuite). All substructures are in the applicability domain of KOCwin v.2.0 and Catalogic 5.12.1.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Executive summary:
In order to determine a KOC value, modelling on the basis of log KOW values by QSAR (KOCwin vs. 2.0 of EpiSuite, US EPA) was performed. The individual KOC values of the homologues were used to derive a weighted mean log KOC. Therefore, the individual log KOC values were multiplied with the individual amount according to the shares of the homologues in the UVCB, and subsequently summed up to create a define value. The deviated log KOC value is 0.372.
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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