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Diss Factsheets
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EC number: 946-037-4 | CAS number: -
- 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
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-06-22 to 2017-06-22
- 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:
- Use of validated QSAR
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: Reach guidance on QSAR - R.6
- Principles of method if other than guideline:
- The Arnot-Gobas model estimates steady-state bioconcentration factor (BCF; L/kg) and bioaccumulation factor (BAF; L/kg) values for non-ionic organic chemicals in three general trophic levels of fish (i.e., lower, middle, and upper). The model is described in Arnot et al. (2008a,b and 2009). Additional documentation can be found in the help files of EPI Suite v4.1. Appendix K of BCFBAF model documentation contains detailed equations and model descriptions for BAF calculations
- GLP compliance:
- no
- Remarks:
- Calculations
- Specific details on test material used for the study:
- SMILES : C(C(CC1C2)C1(C)C)(=C2)C
- Radiolabelling:
- no
- Details on sampling:
- None
- Vehicle:
- not specified
- Details on preparation of test solutions, spiked fish food or sediment:
- None
- Test organisms (species):
- no data
- Route of exposure:
- aqueous
- Lipid content:
- ca. 5 %
- Remarks on result:
- other: Lower trophic is for fish with about 5% lipid content
- Type:
- BCF
- Value:
- 1 248 L/kg
- Basis:
- whole body w.w.
- Details on kinetic parameters:
Bio Half-Life Normalized to 10 g fish at 15 deg C : 7.68 days- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR
- Conclusions:
- The calculated BCF with Arnot and Gobas model for lower trophic level is 1248 L/kg wet/wet.
- Executive summary:
The bioconcentration factor was estimated by calculation with BCFBAF tool, part of EPIWIN software, with the Arnot and Gobas model.
The calculated BCF is 1248 L/kg wet/wet for lower trophic level assuming a biotransformation half-life normalized to 10g fish at 15°C of 7,68 days.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-06-22 to 2017-06-22
- 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:
- Use of validated QSAR
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: Reach guidance on QSAR - R.6
- Deviations:
- no
- Principles of method if other than guideline:
- 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 (Arnot et al. 2003, 2006, 2008a, 2008b, 2009). The same regression methodology used to derive the original BCFWIN method was used to derive the BCFBAF model for estimating BCF. The BCFBAF program estimates BCF of organic chemicals using the chemical’s Log Kow. .
- GLP compliance:
- no
- Remarks:
- Calculations
- Specific details on test material used for the study:
- SMILES : C(C(CC1C2)C1(C)C)(=C2)C
- Radiolabelling:
- no
- Details on sampling:
- None
- Vehicle:
- not specified
- Details on preparation of test solutions, spiked fish food or sediment:
- None
- Test organisms (species):
- no data
- Route of exposure:
- aqueous
- Lipid content:
- ca. 5 %
- Remarks on result:
- other: Dataset median about 5%
- Type:
- BCF
- Value:
- 407.1 L/kg
- Basis:
- whole body w.w.
- Details on kinetic parameters:
- No kinetic parameter
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR
- Conclusions:
- The regression-based estimate BCF calculated by BCFBAF 3.01 tool is 407.1 L/kg wet/wet
- Executive summary:
The bioconcentration factor was estimated by calculation with BCFBAF 3.01 tool, part of EPIWIN (v4.1) software, with the regression-based model.
The calculated BCF is 407.1 L/kg wet/wet.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-06-22 to 2017-06-22
- 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
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACh Guidance on QSAR - R6
- Deviations:
- not applicable
- Principles of method if other than guideline:
- Calculations based on structure activity.
- GLP compliance:
- no
- Remarks:
- (not applicable)
- Specific details on test material used for the study:
- Not applicable
- Radiolabelling:
- no
- Details on sampling:
- not applicable
- Details on preparation of test solutions, spiked fish food or sediment:
- not applicable
- Test organisms (species):
- no data
- Details on test organisms:
- No data
- Route of exposure:
- aqueous
- Test type:
- other: QSAR
- Water / sediment media type:
- not specified
- Hardness:
- not applicable
- Test temperature:
- not applicable
- pH:
- not applicable
- Dissolved oxygen:
- not applicable
- TOC:
- not applicable
- Salinity:
- not applicable
- Details on test conditions:
- not applicable
- Nominal and measured concentrations:
- not applicable
- Reference substance (positive control):
- not required
- Remarks:
- QSAR
- Details on estimation of bioconcentration:
- not applicable
- Type:
- other: log BCF
- Value:
- 3.091
- Remarks on result:
- other: TGD, part. II, eq. (74) (logKow = 4.46)
- Type:
- BCF
- Value:
- 1 233.1 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: TGD, part. II, eq. (74) (logKow = 4.46)
- Details on kinetic parameters:
- no data
- Metabolites:
- no data
- Results with reference substance (positive control):
- no data
- Details on results:
- no data
- Reported statistics:
- no data
- Validity criteria fulfilled:
- yes
- Conclusions:
- BCF value of alpha-pinene calculated wiith TGD part. II eq (74) is 1233 L/kg.
- Executive summary:
BCF value of alpha-pinene has been assessed by using the TGD part. II eq. (74). The result is shown below:
- TGD part. II eq. (74) approach, log BCF = 3.091, BCF (L/kg) = 1233.1
Referenceopen allclose all
Results from EPIWIN
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353
Frag | 2 | -CH2- [cyclic] | 0.0963 | 0.1925
Frag | 2 | -CH - [cyclic] | 0.0126 | 0.0252
Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.0988
Frag | 1 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000
Frag | 1 | Number of fused acyclic rings | 0.6477 | 0.6477
L Kow| * | Log Kow = 4.46 (user-entered ) | 0.3073 | 1.3707
MolWt| * | Molecular Weight Parameter | | -0.3494
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.8854
RESULT | Bio Half-Life (days) | | 7.681
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.09024 /day (10 gram fish)
kM (Rate Constant): 0.05075 /day (100 gram fish)
kM (Rate Constant): 0.02854 /day (1 kg fish)
kM (Rate Constant): 0.01605 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 3.178 (BCF = 1506 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.208 (BAF = 1613 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.124 (BCF = 1332 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.178 (BAF = 1508 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.096 (BCF = 1248 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.179 (BAF = 1511 L/kg wet-wt)
Results from EPIWIN
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (experimental): 4.44
Log Kow used by BCF estimates: 4.46 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
Estimated Log BCF = 2.610 (BCF = 407.1 L/kg wet-wt)
The TGD (2003) equation has been assessed according to the OECD principles.
1.A defined endpoint:
Bioconcentration Factor (BCF).
2. An unambiguous algorithm:
For a substance with a log Kow of 2 -6, the following linear relationship can be used as developed by Veith et al. (1979): log BCF (fish) = 0.85*log Kow - 0.70. For a substance with a log Kow higher than 6, a parabolic equation can be used: log BCF (fish) = -0.20*log Kow² + 2.74*log Kow - 4.72.
3.A defined domain of applicability:
The model applicability domain consists of 2 parts: organic chemicals with log Kow of 2 -6 and organic chemicals with log Kow > 6.
4.Appropriate measures of goodness-of-fit, robustness and predictivity:
n (number of data) = 55; R² (correlation coefficient) = 0.90
5.A mechanistic interpretation, if possible:
No data
Description of key information
Olibanum oil is a natural complex substance. Alpha pinene was chosen to represent the terpenoid groups regarding its high log Kow and its concentration in the substance.
The bioconcentration factor (BCF) was estimated by three QSAR models:
- BCFBAF v3.01 module of EPI Suite (v4.1) - Regression based estimate
- BCF-BAF v3.01 module of EPI Suite (v4.1) (including biotransformation) - Arnot-Gobas lower trophic level
- A model described in Technical Guidance Risk Assessment (European Chemicals Bureau, 2003) - Part II, Chapter 3.8, equation (74) p. 126
log BCF | BCF (L/kg wet-wt) |
|
regression-based estimate, BCFBAF v3.01 |
2,610 | 407 |
Arnot-Gobas lower trophic level (including biotransformation), BCFBAF v3.01 |
3,096 | 1248 |
TGD part. II, eq. (74) |
3,091 | 1233 |
geometric mean |
2,923 | 856 |
The estimated fish BCF of alpha-pinene is 856 L/kg (geometric mean of results of the three QSAR models).
Key value for chemical safety assessment
- BCF (aquatic species):
- 856 L/kg ww
Additional information
ECHA Guidance (chapter R.7.c) recommends to calculate the BCF endpoint value as the geometric mean of results obtained by means of QSAR models.
This geometric mean value is considered as the endpoint defining the substance potential for bioaccumulation and can be used as input parameter for environmental risk assessment.
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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