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Diss Factsheets
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EC number: 204-977-6 | CAS number: 130-15-4
- 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
- Remarks:
- other: Adsorption modeling
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- Acceptable calculation method. Meets generally accepted scientific standards, well documented and acceptable for assessment.
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment, Chapter R.6: QSARs and grouping of chemicals, ECHA, 2008
- Deviations:
- not applicable
- Principles of method if other than guideline:
- For calculation of the soil adsorption coefficient (koc) of 1,4-Naphthoquinone the EPI (Estimation Programs Interface) Suite™, a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC), was used.
The included program KOCWIN estimates the koc using two different estimation methodologies:
1. the Sabljic molecular connectivity method with improved correction factors
2. the traditional method based on log KOW
The Sabljic molecular connectivity method is solely based on the Molecular Connectivity Index (MCI) which is a method that runs directly from structure to activity. Molecular Connectivity Indices are representation of molecular structure. The molecule is regarded as a sum of the bonds connecting pairs of atoms which are encoded by the cardinal number (delta) and represents the count of all bonded atoms other than hydrogen. The molecule is than splitted into fragments which are encoded by the corresponding delta values. The delta value of each atom forming a bond pair designate a bond value and these values are then summed over all the bonds to calculate the molecular connectivity index.
The traditional method using measured Kow values uses correlations between the log Kow and the Koc. For polar and non-polar compunds separate regression equations are used.
For non-polar compounds: log Koc = 0.8679 log Kow - 0.0004
For polar compounds correction factors are implemented. - Type of method:
- other: Adsorption modeling
- Media:
- other: not applicable
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
not applicable - Test temperature:
- not applicable
- Details on study design: HPLC method:
- not applicable
- Details on sampling:
- not applicable
- Details on matrix:
- not applicable
- Details on test conditions:
- not applicable
- Computational methods:
- See "Principles of method if other than guideline"
- Type:
- Koc
- Value:
- ca. 454.4 L/kg
- Remarks on result:
- other: MCI method
- Type:
- Koc
- Value:
- ca. 589.9 L/kg
- Remarks on result:
- other: Kow method
- Details on results (HPLC method):
- not applicable
- Adsorption and desorption constants:
- not applicable
- Recovery of test material:
- not applicable
- Concentration of test substance at end of adsorption equilibration period:
- not applicable
- Concentration of test substance at end of desorption equilibration period:
- not applicable
- Details on results (Batch equilibrium method):
- not applicable
- Statistics:
- not applicable
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- It can be concluded that 1,4-naphthoquinone has a Koc = 454.4 - 589.6 L/kg. The KOC values derived with EPISuite™, based on the MCI-model and the Kow method, can be considered reliable for both modelling and environmental fate assessments.
- Executive summary:
The adsorption coeffcient Koc = 454.4 L/kg (MCI method) or 589.9 L/kg (Kow method) of was determined by a non-experimental calculation method (QSAR).
The KOC values derived with EPISuite™, based on the MCI-model and the Kow method, can be considered reliable for both modelling and environmental fate assessments.
Reference
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 454.4 L/kg (MCI method)
Log Koc: 2.657 (MCI method)
Koc : 589.9 L/kg (Kow method)
Log Koc: 2.771 (Kow method)
Description of key information
Calculation of log Koc:
For calculation of the soil adsorption coefficient (koc) of 1,4-naphthoquinone the EPI (Estimation Programs Interface) Suite™, a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by the EPA’s Office of Pollution Prevention Toxics and Syracuse Research Corporation (SRC), was used.
Results log Koc:
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 454.4 L/kg (MCI method)
Log Koc: 2.657 (MCI method)
Koc : 589.9 L/kg (Kow method)
Log Koc: 2.771 (Kow method)
Key value for chemical safety assessment
- Koc at 20 °C:
- 454.4
Additional information
The adsorption coeffcient log Koc of 1,4-naphthoquinone was determined by a non-experimental calculation reliable QSAR method.
According to the EPI SUITE User's Guide, the MCI methodology is somewhat more accurate than the Log Kow methodology, although both methods yield good results.
No further testing is required.
[LogKoc: 2.657]
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