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EC number: 226-237-1 | CAS number: 5332-24-1
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Estimated data generated using the EPI Suite model developed by the USEPA.
- Qualifier:
- according to guideline
- Guideline:
- other: Modeling database
- Principles of method if other than guideline:
- Prediction done using KOCWIN Program (v2.00)
- GLP compliance:
- not specified
- Type of method:
- other: MCI Method
- Media:
- soil
- Specific details on test material used for the study:
- - Name of test material : 3-Bromoquinoline
- Molecular formula : C9H6BrN
- Molecular weight : 208.057 g/mol
- Smiles notation : c12c(ncc(c1)Br)cccc2
- InChl : 1S/C9H6BrN/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H
- Substance type: Organic
- Physical state: Liquid - Radiolabelling:
- not specified
- Test temperature:
- 25 deg.C
- Analytical monitoring:
- not specified
- Key result
- Type:
- Koc
- Value:
- 425.9 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Log Koc= 2.62 (estimated by MCI method)
- Transformation products:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
- Executive summary:
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-bromoquinoline (CAS No. 5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
Reference
KOCWIN Program (v2.00) Results:
==============================
SMILES : n(c(c(ccc1)cc2Br)c1)c2
CHEM : Quinoline, 3-bromo-
MOL FOR: C9 H6 Br1 N1
MOL WT : 208.06
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 5.360
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 3.3941
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 3.3941
Estimated Koc: 2478 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (experimental DB) ......................... : 3.03
Non-Corrected Log Koc (0.8679 logKow - 0.0004) ..... : 2.6293
Fragment Correction(s) --> NONE : ---
Corrected Log Koc .................................. : 2.6293
Estimated Koc: 425.9 L/kg <===========
Description of key information
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-bromoquinoline (CAS No. 5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
Key value for chemical safety assessment
- Koc at 20 °C:
- 425.9
Additional information
Predicted data for the target compound 3-bromoquinoline (CAS No. 5332 -24 -1) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-bromoquinoline (CAS No. 5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 425.9 L/kg (log Koc= 2.62) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
Similarly using module (ACD (Advanced Chemistry Development)/I-Lab predictive module) The Soil Adsorption Coefficient i.e Koc value of test substance 3-bromoquinoline was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 6.47, 33.7, 245, 793, 1025, 1056, 1060 at pH range 0, 1, 2, 3, 4, 5 and 6-14, respectively (log Koc value ranges from 0.8 ± 1.0 to 3.0 ± 1.0. This Koc value indicates that the test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
From CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the adsorption coefficient i.e KOC for test substance 3-bromoquinoline was estimated to be 596 L/kg (log Koc = 2.775). The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-bromoquinoline has moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance 3-bromoquinoline (CAS no. 5332 -24 -1) was estimated using ChemSpider Database. The adsorption coefficient (Koc) value of test substance 3-bromoquinoline was estimated to be 923.48 to 924.45 (Log Koc = 2.96) at pH 5.5 and 7.4, respectively. This Koc value indicates that the test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the soil adsorption coefficient i.e Koc value of test chemical 3-bromoquinoline (5332 -24 -1). The soil adsorption coefficient i.e Koc value of 3-bromoquinoline was estimated to be 11.5, 83.4, 270, 349, 360 and 361 at pH range 1, 2, 3, 4, 5 and 6-10, respectively (log Koc value ranges from 1.060 to 2.557) (at 25 deg C). This Koc value indicates that the substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 1-Azanaphthalene-8-ol (CAS no.148-24-3) adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical.The Koc value for chemical 1-Azanaphthalene-8-ol (CAS no.148-24-3) was estimated by using a structure estimation method based on molecular connectivity indices. The estimated Koc value was 3000 dimensionless and log Koc is 3.4 this log Koc value suggests that 1-Azanaphthalene-8-ol is is expected to have slight mobility in soil.
On the basis of above overall results for target chemical 3-bromoquinoline (CAS No. 5332 -24 -1) (from EPI suite, 2017, ACD lab, Scifinder, Comtox, Chemspider) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance 3-bromoquinoline has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
[LogKoc: 2.62]
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