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Diss Factsheets
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EC number: 220-985-2 | CAS number: 2958-36-3
- 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
Henry's Law constant
Administrative data
- Endpoint:
- Henry's law constant
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- supporting 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
- Justification for type of information:
- 1. SOFTWARE
Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
HENRYWIN (v3.20) - BOND CONTRIBUTION method
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
O=C(c(c(N)ccc1CL)c1)c(c(ccc2)CL)c2
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
HLC – Henry’s Law Constant.
- Unambiguous algorithm:
LWAPC = Σ((Bi)(Nj) + (Ci)(Mj))
LWAPC is the summation of the bond contribution value of each bond (Bi) times the number of instances of each bond (Nj) plus the correction factor value of each factor (Ci) times the number of instances of each correction factor (Mj)
HLC = 1/(10^LWAPC)
- Defined domain of applicability:
Currently, there is no universally accepted definition of model domain. The training set of the model contains diverse molecules, so that the bond parameter library is abundant. It is however possible that a compound has functional groups or other structural features that are not represented in the training set. Additionally, there can be more instances of a given fragment than the maximum for all training set compounds. These points should be taken into consideration while interpreting test results. If any bond is missing in the parameter list, the result is labelled as “incomplete”; no replacements are used.
Molecular weight limits of the training set: 26-451 g/mol
HLC limits in atm m3/mole: 5.65E-14 – 2.03E1, corresponding LWAPCs: 11.636 and 2.919.
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Experimental and estimated LWAPCs are compared.For the training set: N = 442 compounds, correlation coefficient R2= 0.977, standard deviation sd = 0.400 and average deviation ad = 0.249. 85.1% training data lie within 0.5 LWAPC units and 96.2% within 1 LWAPC unit.
For the external validation data set: N = 1376 compounds, correlation coefficient R2= 0.79, standard deviation sd = 1.54 and average deviation ad = 1.00.
- Mechanistic interpretation:
The methodology is outlined in the reference papers: Hine, J.andMookerjee, P.K.1975. The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions.J. Org. Chem.40: 292-298 andMeylan, W.M. and Howard, P.H., 1991. Bond contribution method for estimating Henry’s Law constants. Environ. Toxicol. Chem. 10: 1283 -1293.
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
The substance is in the molecular weight range of the compounds in the training set.
- Structural and mechanistic domains:
the maximum number of instances of bonds in any of the training set compounds is not exceeded.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: QSAR calculation
Results and discussion
Henry's Law constant Hopen allclose all
- H:
- 0 atm m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: BOND CONTRIBUTION
- H:
- 0 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: BOND CONTRIBUTION
Applicant's summary and conclusion
- Conclusions:
- The value for Henry´s constant is 3.77E-10 atm-m3/mole or 3.82E-5 Pa-m3/mole (calculated with EPIWIN 4.1)
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