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EC number: 200-309-2 | CAS number: 57-06-7
- 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
Bioaccumulation: aquatic / sediment
Administrative data
- Endpoint:
- bioaccumulation in aquatic species, other
- 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:
- 1. SOFTWARE
BCFBAF v3.01 (US EPA)
2. MODEL (incl. version number)
Estimation using log Kow (octanol-water partition coefficient)
For Log Kow 1.0 to 7.0 the derived QSAR estimation equation is:
Log BCF = 0.6598 Log Kow - 0.333 + Σ correction factors
(n = 396, r2 = 0.792, Q2 = 0.78, std dev = 0.511, avg dev = 0.395)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C=CCN=C=S
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The original estimation methodology used by the original BCFWIN program is described in a document prepared for the U.S. Environmental Protection Agency (Meylan et al., 1997). The estimation methodology was then published in journal article (Meylan et al, 1999).
The BCFBAF Program updates the BCF estimation methodology of the BCFWIN program by using an updated and better evaluated BCF database for selecting training and validation datasets. The exact same regression methodology used to derive the original BCFWIN method was used to derive the BCFBAF method for estimating BCF.
The measured BCF values used in the revised regressions were selected from a quality reviewed BCF database (Arnot and Gobas, 2006); details of the data quality review methods are described in Arnot and Gobas (2006). Single BCF values were selected for each compound (median values were generally selected for compounds with multiple values).
Estimation Methodology
The BCFBAF method classifies a compound as either ionic or non-ionic. Ionic compounds include carboxylic acids, sulfonic acids and salts of sulfonic acids, and charged nitrogen compounds (nitrogen with a +5 valence such as quaternary ammonium compounds). All other compounds are classified as non-ionic.
Training Dataset Included:
466 Non-Ionic Compounds
61 Ionic Compounds (carboxylic acids, sulfonic acids, quats)
Methodology for Non-Ionic was to separate compounds into three divisions by Log Kow value as follows:
Log Kow < 1.0
Log Kow 1.0 to 7.0
Log Kow > 7.0
5. APPLICABILITY DOMAIN
The minimum and maximum values for molecular weight and logKow are listed below.
Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that bioconcentration factor estimates are less accurate for compounds outside the MW and logKow ranges of the training set compounds, and/or that have more instances of a given correction factor than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed; and that a compound has none of the fragments in the model’s fragment library. In the latter case, predictions are based on molecular weight alone. These points should be taken into consideration when interpreting model results.
Training Set (527 Compounds):
Molecular Weight:
Minimum MW: 68.08 (Furan)
Maximum MW: 991.80 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Maximum MW: 959.17 Non-Ionic: (Benzene, 1,1 -oxybis[2,3,4,5,6-pentabromo-)
Average MW: 244.00
Log Kow:
Minimum LogKow: -6.50 Ionic: (2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3,6-bis[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, tetrasodium salt)
Minimum LogKow: -1.37 Non-Ionic: (1,3,5-Triazine-2,4,6-triamine)
Maximum LogKow: 11.26 (Benzenamine, ar-octyl-N-(octylphenyl)-)
6. ADEQUACY OF THE RESULT
The estimate value has been generated by a valid model. The model is applicable to Allyl Isothiocyanate
with the necessary level of reliability and is sufficiently relevant for the regulatory purpose.
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- BCF for Allyl Isothiocyanate
- Year:
- 2 017
- Bibliographic source:
- BCFBAF v3.01 (US EPA)
Materials and methods
- Principles of method if other than guideline:
- - Software tool(s) used including version: BCFBAF v3.01 (US EPA)
- Model(s) used: Estimation using log Kow (octanol-water partition coefficient)
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information'
Test material
- Reference substance name:
- Allyl isothiocyanate
- EC Number:
- 200-309-2
- EC Name:
- Allyl isothiocyanate
- Cas Number:
- 57-06-7
- Molecular formula:
- C4H5NS
- IUPAC Name:
- 3-isothiocyanatoprop-1-ene
- Test material form:
- liquid
Constituent 1
Results and discussion
Bioaccumulation factoropen allclose all
- Type:
- BCF
- Value:
- 7.5 L/kg
- Type:
- other: Log BCF
- Value:
- 0.874 dimensionless
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- An estimated BCF of 7.5 L/kg was calculated in fish for allyl isothiocyanate, using an experimental log Kow of 1.83 and a regression-derived equation. This BCF suggests the potential for bioconcentration in aquatic organisms is low.
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