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Diss Factsheets
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EC number: 205-466-0 | CAS number: 141-18-4
- 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
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Remarks:
- Type of genotoxicity: gene mutation
- Type of information:
- migrated information: read-across based on grouping of substances (category approach)
- Adequacy of study:
- key study
- Study period:
- 2012-10-31
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Acceptable, well documented and validated QSAR model (OECD QSAR toolbox)
Data source
Referenceopen allclose all
- Reference Type:
- other: software
- Title:
- Unnamed
- Year:
- 2 012
- Reference Type:
- publication
- Title:
- Identification of the structural requirements for mutagenicity by incorporating molecular flexibility and metabolic activation of chemicals
- Author:
- Mekenyan, O., Dimitrov, S., Serafimova, R., Thompson, E., Kotov, S., Dimitrova, N., and Walker, J.
- Year:
- 2 004
- Bibliographic source:
- Chem. Res. Toxicol. 17, 753-766.
- Reference Type:
- publication
- Title:
- Identification of the structural requirements for mutagencitiy, by incorporating molecular flexibility and metabolic activation of chemicals. II. General Ames mutagenicity model
- Author:
- Serafimova, R., Todorov, M., Pavlov, T., Kotov, S., Jacob, E., Aptula, A., and Mekenyan, O.
- Year:
- 2 007
- Bibliographic source:
- Chem Res. Toxicol. 20, 662-676
- Reference Type:
- publication
- Title:
- Unnamed
- Year:
- 2 010
- Reference Type:
- publication
- Title:
- GUIDANCE DOCUMENT ON THE VALIDATION OF (QUANTITATIVE)STRUCTURE-ACTIVITY RELATIONSHIPS [(Q)SAR] MODELS
- Author:
- Environment Directorate ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT
- Year:
- 2 007
- Bibliographic source:
- ENV/JM/MONO(2007)2
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- The data are taken from the: -ISSSTY database on Salmonella typhimurium (Ames test) bacterial mutagenicity. The experimental
results were retrieved from the Chemical Carcinogenesis Research Information System (CCRIS) database, in the Toxnet databases
cluster (http://toxnet.nlm.nih.gov/cgi-bin/sis/htmlgen?CCRIS ); -Toxicity Japan MHLW: Japan Existing Chemical Database
http://dra4.nihs.go.jp/mhlw_data/jsp/SearchPageENG.jsp.
general model Carcinogenicity & Mutagenicity ISSCAN:
The present database was developed by Italy’s Istituto Superiore di Sanita. It contains information on chemical compounds tested with the long-term carcinogenicity bioassay on rodents (rat, mouse). Donators: Istituto Superiore di Sanità (ISS), Rome, Italy; Federal Office of Public Health (FOPH), Switzerland) - GLP compliance:
- no
- Type of assay:
- other: QSAR/ read across modeled data
Test material
- Reference substance name:
- Dibutyl adipate
- EC Number:
- 203-350-4
- EC Name:
- Dibutyl adipate
- Cas Number:
- 105-99-7
- IUPAC Name:
- dibutyl adipate
- Reference substance name:
- Tris(2-butoxyethyl) phosphate
- EC Number:
- 201-122-9
- EC Name:
- Tris(2-butoxyethyl) phosphate
- Cas Number:
- 78-51-3
- IUPAC Name:
- tris(2-butoxyethyl) phosphate
- Reference substance name:
- (carboxylatomethyl)dodecyldimethylammonium
- EC Number:
- 211-669-5
- EC Name:
- (carboxylatomethyl)dodecyldimethylammonium
- Cas Number:
- 683-10-3
- IUPAC Name:
- [dodecyl(dimethyl)ammonio]acetate
- Reference substance name:
- Sorbitan stearate
- EC Number:
- 215-664-9
- EC Name:
- Sorbitan stearate
- Cas Number:
- 1338-41-6
- IUPAC Name:
- 1,4-anhydro-6-O-stearoyl-D-glucitol
- Reference substance name:
- Sodium 1-methoxy-1-oxohexadecane-2-sulphonate
- EC Number:
- 223-676-0
- EC Name:
- Sodium 1-methoxy-1-oxohexadecane-2-sulphonate
- Cas Number:
- 4016-24-4
- IUPAC Name:
- sodium 1-methoxy-1-oxohexadecane-2-sulfonate
Constituent 1
Constituent 2
Constituent 3
Constituent 4
Constituent 5
Method
Species / strain
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98 and TA 100
- Details on test system and experimental conditions:
- DEFINING THE ENDPOINTS
- endpoint variabel: gene mutation
- species: Salmonella typhimurium
DEFINING THE ALGORITHM
- unambiguous algorithm
- prediction approach: Read-across among category members; experimental values for the target substance (if any) were not used in prediction calculations
- calculation approach: Taking highest mode value from the 5 nearest neighbours
DESCRIPTION OF APPLICABILITY DOMAIN
- The target substance FALLS within applicability domain
REFERENTIAL BOUNDARY
- The target chemical should be classified as No alert found by DNA binding by OECD
PARAMETRIC BOUNDARY
- The target chemical should have a value of log Kow which is >= 2.18
- The target chemical should have a value of log Kow which is <= 6.21
Results and discussion
Test results
- Key result
- Species / strain:
- S. typhimurium TA 1535, TA 1537, TA 98 and TA 100
- Metabolic activation:
- not applicable
- Genotoxicity:
- negative
- Additional information on results:
- -prediction approach: read across among category members Experimental values for the target substance (if
any) were not used in prediction calculations
- calculation approach: Taking highest mode value from the 5 nearest neighbours
- descriptor: log Kow bis(2-butoxyethyl)adipate: 3.78
-Prediction confidence: 100.0%; 20 of 20 neighbours' data points have experimental value equal to prediction "Negative"
- predicted value "gene mutation= negative" corresponds to "low" on the scale of "negative, equivocal and
positive".
- Profiling results for the target substance: DNA binding by OASIS, DNA binding by OECD, Estrogen Receptor Binding, OECD HPV Chemical Categories, Protein binding by OASIS, Protein binding by OECD, Protein Binding Potency, Superfragments, Toxic hazard classification by Cramer (original), Toxic hazard classification by Cramer (with extension), US-EPA New Chemical Categories - Remarks on result:
- mutagenic potential (based on QSAR/QSPR prediction)
Any other information on results incl. tables
Results
|
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):
negative
The predicted value for bis(2-butoxyethylene)adipate for the gene mutation test, using Salmonella typhimurium, is negative. - Executive summary:
For the determination of the bacterial reverse mutation (Salmonella typhimurium) potential of bis(2-butoxyethylene)adipate, OECD QSAR toolbox was used. For the prediction read-across among category members was applied and 5 nearest neighbours (compounds with CAS n° 105 -99 -7, 78 -51 -3, 683 -10 -3, 1338 -41 -6, 4016 -24 -4) were taken. Log Kow was taken into account as descriptor. For the target compound, log Kow is 3.78 and the 5 neighbours were within the log Kow range of 2.18 -6.21.
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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