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EC number: 274-288-3 | CAS number: 70049-77-3
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- For the purpose of partition coefficient consideration in risk assessments, estimations of partition coefficient were generated using the specialized software KOWWIN v1.68 (September 2010), © 2000 U.S. Environmental Protection Agency for both the parent test item molecule, using structural information provided by the Sponsor, as well as the hydrolysis product identified.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Version / remarks:
- For the purpose of partition coefficient consideration in risk assessments, estimations of partition coefficient were generated using the specialized software KOWWIN v1.68 (September 2010), © 2000 U.S. Environmental Protection Agency for both the parent test item molecule, using structural information provided by the Sponsor, as well as the hydrolysis product identified.
- Principles of method if other than guideline:
- For the purpose of partition coefficient consideration in risk assessments, estimations of partition coefficient were generated using the specialized software KOWWIN v1.68 (September 2010), © 2000 U.S. Environmental Protection Agency for both the parent test item molecule, using structural information provided by the Sponsor, as well as the hydrolysis product identified. The results are presented as Figure 10 and Figure 11 respectively.
Test material
- Reference substance name:
- 3-(aminosulphonyl)-4-chlorobenzoyl chloride
- EC Number:
- 274-288-3
- EC Name:
- 3-(aminosulphonyl)-4-chlorobenzoyl chloride
- Cas Number:
- 70049-77-3
- Molecular formula:
- C7H5Cl2NO3S
- IUPAC Name:
- 4-chloro-3-sulfamoylbenzoyl chloride
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 0.458 - <= 0.896
- Remarks on result:
- not determinable
- Remarks:
- For the purpose of partition coefficient consideration in risk assessments, estimations of partition coefficient were generated using the specialized software KOWWIN v1.68 (September 2010), © 2000 U.S. Environmental Protection Agency for both the parent test item molecule, using structural information provided by the Sponsor, as well as the hydrolysis product identified.
- Details on results:
- For the purpose of partition coefficient consideration in risk assessments, estimations of partition coefficient were generated using the specialized software KOWWIN v1.68 (September 2010), © 2000 U.S. Environmental Protection Agency for both the parent test item molecule, using structural information provided by the Sponsor, as well as the hydrolysis product identified. The results are presented as Figure 10 and Figure 11 respectively.
It should however be noted, as cautioned by the software printout, that due to the hydrolytic instability of acyl chloride functional groups, the availability of literature values to train and validate the software for this chemical class is limited. Overall however, the main conclusion should be that the actual concept of partition coefficient is of very limited relevance to this substance, as essentially complete hydrolysis (>90%) would occur within 1 minute following exposure to aqueous media, based on available literature.
Applicant's summary and conclusion
- Conclusions:
- No experimental determination of partition coefficient was possible by either the shake-flask method or the HPLC estimation method as detailed in Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
This was due to essentially spontaneous hydrolysis in the presence of aqueous media for this class of chemicals, acyl chlorides, with a literature hydrolysis half-life value of 16 seconds being identified for the related substance benzoyl chloride. The shake-flask method could not be employed since this first principles procedure requires significant exposure of the test item to aqueous media in the form of n-octanol saturated water. Preliminary trial analysis of the test item by HPLC was also consistent with possible reactivity with either the necessary aqueous fraction of the mobile phase, or the HPLC column stationary phase (acyl chlorides being recognized derivatizing agents), and as such, this procedure could not be completed with confident reporting of the interpolated partition coefficient estimate.
It should however be noted, as cautioned by the software printout, that due to the hydrolytic instability of acyl chloride functional groups, the availability of literature values to train and validate the software for this chemical class is limited. Overall however, the main conclusion should be that the actual concept of partition coefficient is of very limited relevance to this substance, as essentially complete hydrolysis (>90%) would occur within 1 minute following exposure to aqueous media, based on available literature.
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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