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EC number: 257-885-3 | CAS number: 52372-39-1
- 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:
- QSAR record based on in vitro gene mutation data in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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
- Remarks:
- Data predicted by OECD Toolbox v4.1. OECD Toolbox uses a valid estimation method; the substance was found to fall in the applicability domain of this method and results are considered relevant for risk assessment
- Justification for type of information:
- 1. SOFTWARE
QSAR Toolbox
2. MODEL (incl. version number)
QSAR Toolbox 4.1
Database version: 4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CAS#: 52372-39-1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: gene mutation
see attachement
5. APPLICABILITY DOMAIN
The prediction is valid, as the test substance lies well within in applicability domain.
see attachement
6. ADEQUACY OF THE RESULT
see attachement
Data source
Reference
- Reference Type:
- other: Prediction of gene mutation
- Title:
- Unnamed
- Year:
- 2 020
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- GLP compliance:
- no
Test material
- Reference substance name:
- 3-(diethylamino)-7-imino-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile
- EC Number:
- 257-885-3
- EC Name:
- 3-(diethylamino)-7-imino-7H-[1]benzopyrano[3',2':3,4]pyrido[1,2-a]benzimidazole-6-carbonitrile
- Cas Number:
- 52372-39-1
- Molecular formula:
- C23H19N5O
- IUPAC Name:
- 17-(diethylamino)-11-imino-14-oxa-3,10-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaene-12-carbonitrile
- Test material form:
- solid: particulate/powder
Constituent 1
Results and discussion
Test results
- Key result
- Species / strain:
- not specified
- Metabolic activation:
- with and without
- Genotoxicity:
- negative
- Additional information on results:
- Predicted endpoint: gene mutation, Gene mutation; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Gene mutation I
Data gap filling method: Read-across analysis
Prediction details (I)
Predicted value: Negative
Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Genetic Toxicity -> Gene mutation
Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value from the nearest 5 neighbours
Active descriptor: log Kow (calculated)
Data usage: All values (When multiple values are available for the same chemical, all of them are taken individually in prediction calculations)
Prediction details (II)
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
The prediction is based on 32 values, 28 of them (87.5%) equal to predicted value
Prediction confidence is measured by the p-value: 3.33E-10
Target profiles
(OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
DNA binding by OASIS (primary grouping) SN1
Ionization at pH = 7.4 (subcategorization) No pKa value; No pKb value
log Kow (calculated): 2.08
Analogue(s) selection
(OECD principle 3 - Applicability domain)
Database(s) used:
- Bacterial mutagenicity ISSSTY
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from 0.75 to 3.12 target chemical is in domain
- Response range:
- Gene mutation: from Negative to Positive
Profilers:
- DNA binding by OASIS (primary grouping) target chemical is in domain
- Ionization at pH = 7.4 (subcategorization) target chemical is in domain
Additional data pruning:
Data inconsistency filter 66 value(s) from 13 chemical(s)
Manually eliminated data points:
none - Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Applicant's summary and conclusion
- Conclusions:
- Based on the QSAR prediction results, the test substance has no mutagenic properties
- Executive summary:
Predicted endpoint: gene mutation, Gene mutation; No effect specified; No species specified; No duration specified; No guideline specified
Predicted value: Negative
Unit/scale: Gene mutation I
Data gap filling method: Read-across analysis
Prediction details (I)
Predicted value: Negative
Predicted endpoint (OECD Principle 1 - Defined endpoint): Human Health Hazards -> Genetic Toxicity -> Gene mutation
Calculation approach (OECD principle 2 - Unambiguous algorithm): takes the highest mode value from the nearest 5 neighbours
Active descriptor: log Kow (calculated)
Data usage: All values (When multiple values are available for the same chemical, all of them are taken individually in prediction calculations)
Prediction details (II)
Uncertainty of the prediction (OECD principle 4 - Uncertainty of the prediction):
The prediction is based on 32 values, 28 of them (87.5%) equal to predicted value
Prediction confidence is measured by the p-value: 3.33E-10
Target profiles
(OECD principle 5 - Chemical and biological mechanisms)
Profiles used for grouping/subcategorization
DNA binding by OASIS (primary grouping) SN1
Ionization at pH = 7.4 (subcategorization) No pKa value; No pKb value
log Kow (calculated): 2.08
Analogue(s) selection
(OECD principle 3 - Applicability domain)
Database(s) used:
- Bacterial mutagenicity ISSSTY
Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from 0.75 to 3.12 target chemical is in domain
- Response range:
- Gene mutation: from Negative to Positive
Profilers:
- DNA binding by OASIS (primary grouping) target chemical is in domain
- Ionization at pH = 7.4 (subcategorization) target chemical is in domain
Additional data pruning:
Data inconsistency filter 66 value(s) from 13 chemical(s)
Manually eliminated data points:
none
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