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EC number: 236-948-9 | CAS number: 13560-89-9
- 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

Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- September 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Dechlorane plus is only of low solubility in water. Now suitable and reliable test method for determeination of partition coefficient is available. A QSAR method was chosen to close the corresponding data gap.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- other: OECD Guidance document on the validation of (Q)SAR models
- Deviations:
- not specified
- Principles of method if other than guideline:
- not applicable
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Analytical method:
- other:
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 10.33 - <= 12.21
- Remarks on result:
- not measured/tested
- Remarks:
- QSAR estimation
- Details on results:
- The log Kow of Dechlorane Plus was estimated to be 11.27. Based on the standard deviation of the validation set of KOWWIN, a 95% prediction interval ranging from 10.33 to 12.21 was calculated.
- Conclusions:
- In conclusion, Dechlorane Plus is at the border of the applicability domain. If the standard deviation of 0.479 of the validation would be used to describe the accuracy of the prediction and assuming a normal distribution of residuals, a 95% prediction interval of 11.27 +/- 0:94 ranging from 10.33 to 12.21 is obtained.
- Executive summary:
This report documents an estimation of the of the bioconcentration factor (BCF) of Dechlorane Plus in aquatic species based on quantitative structure-activity relationships (QSAR). In the course of these estimations, separate estimations for the octanol water partition coefficient (Kow) are performed. For selection and documentation of the QSAR estimations, the practical guide by ECHA was consulted. Also, background information from the REACH guidance on QSARs and grouping of chemicals was considered. For the estimations, the Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows by the United States Environmental Protection Agency (US EPA) was used in version 4.11 from November 2012 for estimations both of the log Kow and the BCF.
The log Kow of Dechlorane Plus was estimated to be 11.27. Based on the standard deviation of the validation set of KOWWIN, a 95% prediction interval ranging from 10.33 to 12.21 was calculated.
Reference
In addition, the applicability domain was checked in terms of the magnitude of the log Kow value. The range of experimental log Kow values in the dataset downloaded from the SRC website is from -5.08 to 11.29. Therefore, the log Kow value of 11.27 predicted for Dechlorane Plus is approximately at the upper bound of the method with regard to log Kow.
Description of key information
The log Kow of Dechlorane Plus was estimated to be 11.27. Based on the standard deviation of the validation set of KOWWIN, a 95% prediction interval ranging from 10.33 to 12.21 was calculated.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 11.27
- at the temperature of:
- 20 °C
Additional information
This report documents an estimation of the of the bioconcentration factor (BCF) of Dechlorane Plus in aquatic species based on quantitative structure-activity relationships (QSAR). In the course of these estimations, separate estimations for the octanol water partition coefficient (Kow) are performed and are therefore also documented. For selection and documentation of the QSAR estimations, the practical guide by ECHA was consulted. Also, background information from the REACH guidance on QSARs and grouping of chemicals was considered. For the estimations, the Estimation Programs Interface Suite™ (EPI Suite) for Microsoft® Windows by the United States Environmental Protection Agency (US EPA) was used in version 4.11 from November 2012 for estimations both of the log Kow and the BCF.
The log Kow of Dechlorane Plus was estimated to be 11.27. Based on the standard deviation of the validation set of KOWWIN, a 95% prediction interval ranging from 10.33 to 12.21 was calculated.
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