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EC number: 257-840-8 | CAS number: 52314-67-7
- 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
Endpoint summary
Administrative data
Description of key information
The skin sensitization potential of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) was estimated to be sensitizing to the skin guinea pigs. Based on the estimated result 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) induced skin sanitization effects and hence is considered to sensitizing to guinea pigs.
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version 3.3 and QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Type of study:
- not specified
- Justification for non-LLNA method:
- not specified
- Specific details on test material used for the study:
- - Name of test material: 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
- Molecular formula: C8H9Cl3O
- Molecular weight: 227.517
- Smiles notation: O=C([C@@H]1C(C)(C)[C@@H]1\C=C(/Cl)Cl)Cl
- InChl: 1S/C8H9Cl3O/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3
- Substance type: Organic - Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- No data available
- Route:
- other: No data available
- Route:
- other: No data available
- No. of animals per dose:
- No data available
- Details on study design:
- No data available
- Challenge controls:
- No data available
- Reading:
- 1st reading
- Group:
- test chemical
- Dose level:
- No data available
- Clinical observations:
- Skin sensitization reaction was observed.
- Remarks on result:
- positive indication of skin sensitisation
- Cellular proliferation data / Observations:
- Skin sensitization reaction was observed.
- Interpretation of results:
- other: sensitizing
- Conclusions:
- The chemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) was estimated to be sensitizing to the skin guinea pigs. Based on the estimated result 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) induced skin sanitization effects and hence is considered to sensitizing to guinea pigs
- Executive summary:
The skin sensitization potential of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) was estimated to be sensitizing to the skin guinea pigs. Based on the estimated result 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) induced skin sanitization effects and hence is considered to sensitizing to guinea pigs.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC3
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a"
or "b" or "c" or "d" or "e" )
and "f" )
and "g" )
and ("h"
and "i" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Acid Chlorides by US-EPA New
Chemical Categories
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Thioacylation via
nucleophilic addition after cysteine-mediated thioketene formation OR
AN2 >> Thioacylation via nucleophilic addition after cysteine-mediated
thioketene formation >> Haloalkenes with Electron-Withdrawing Groups OR
SN2 OR SN2 >> Alkylation, direct acting epoxides and related after
P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting
epoxides and related after P450-mediated metabolic activation >>
Haloalkenes with Electron-Withdrawing Groups OR SN2 >> Direct acylation
involving a leaving group OR SN2 >> Direct acylation involving a leaving
group >> Acyl Halides by DNA binding by OASIS v.1.3 ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Addition of an Acyl Halide OR Acylation >> Direct Addition of an Acyl
Halide >> Acyl halide by DNA binding by OECD ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation involving a leaving group OR Acylation >> Direct acylation
involving a leaving group >> (Thio)Acyl and (thio)carbamoyl halides and
cyanides by Protein binding by OASIS v1.3 ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
Acylation Involving a Leaving group OR Acylation >> Direct Acylation
Involving a Leaving group >> Acyl halides (including benzyl and
carbamoyl deriv.) by Protein binding by OECD ONLY
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct Addition of an Acyl Halide AND Acylation >> Direct Addition of an
Acyl Halide >> Acyl halide by DNA binding by OECD ONLY
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.888
Domain
logical expression index: "i"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 2.97
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
- Additional information:
Various studies has been investigated for the test chemical3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7)to observe the potential for skin sensitization to a greater or lesser extent. The studies are based on in vivo experiments in guinea pigs for target chemical3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) and its structurally similar read across substancesNonanoyl Chloride (CAS no: 764-85-2) and Benzoyl chloride (CAS no: 98-88-4).The predicted data using the OECD QSAR toolbox has also been compared with the experimental data and summarized as below;
The skin sensitization potential of 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) was estimated using OECD QSAR toolbox version 3.3 with log Pow as the primary descriptor. 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) was estimated to be sensitizing to the skin guinea pigs. Based on the estimated result 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) induced skin sanitization effects and hence is considered to sensitizing to guinea pigs.
The OECD SIDS (2008) conducted Murine local lymph node assay on groups of mice at various concentrations on the dorsum of both ears for structurally similar read across substance Nonanoyl Chloride (CAS no: 764-85-2) to determine its sensitization potential in accordance with OECD 429 Guideline.Nonanoyl chloride in acetone /olive oil was applied to groups of mice for 3 consecutive days in various concentrations on the dorsum of both ears. On day 5 after the first application mice are injected intravenously with [³H]thymidine. Subsequently [³H]thymidine activity was measured as a function of isotope incorporation in the draining atricular lymph nodes. Chemicals, which provoke at least in one concentration, a 3-fold or greater increase in isotope incorporation compared with the vehicle controls are classified as potential sensitizers.Since the chemicalNonanoyl chloride (CAS no: 764-85-2) revealed sensitizing properties in this test, it was considered to be sensitizing in the Murine local lymph node assay.
The above results were further supported by Guinea pig maximisation test reported by the INVENTORY MULTITIERED ASSESSMENT AND PRIORITISATION (IMAP) NICNAS (2017) onstructurally similar read across substanceBenzoyl chloride (CAS no: 98-88-4) in three Hartley guinea pigs in accordance with OECD TG 406.The chemical was tested at 2 % and 5 % after determining the maximum non irritant concentration to the skin on three Freund's complete adjuvant (FCA) pretreated animals. For the challenge exposure, benzoyl chloride diluted to 5 % and 2 % with mineral oil was retained from the range finding study. In the control group, a slight cutaneous reaction was noted 24 hours after the patch was removed, which was then noted to reverse in less than 24 hours. In the tested group, the application of the chemical induced a slight to well defined erythema in 90 % of the animals. The reaction was noted to persist 48 hours after patch removal.Since the skin reactions were not cleared, the chemicalBenzoyl chloride (CAS no: 98-88-4) was considered to be sensitizing on three Hartley guinea pigs.
Thus on the basis of available data for thetarget chemical3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) and its structurally similar read across substancesNonanoyl Chloride (CAS no: 764-85-2) and Benzoyl chloride (CAS no: 98-88-4),it can be concluded thatchemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) is able to cause skin sensitization and considered as skin sensitizer.Comparing the above annotations with the criteria of CLP regulation, it can be classified under the category “Skin Sensitizer”.
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
The skin sensitization potential of test substance 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) and its structurally similar read across substancesNonanoyl Chloride (CAS no: 764-85-2) and Benzoyl chloride (CAS no: 98-88-4) were observed in various studies. From the results obtained from these studies it is concluded that the chemical 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride (CAS No: 52314-67-7) is likely to cause skin sensitization and hence can be classified as“Skin Sensitizer”.
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