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Diss Factsheets
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EC number: 451-160-7 | CAS number: 17913-76-7
- 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
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
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:
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EpiSuite v4.11, US EPA, 2012
2. MODEL (incl. version number)
BCFBAF v3.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
OC(CCC(O)(CC(C)C)C)(C)CC(C)C
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: BCF
- Unambiguous algorithm:
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
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)
The previous BCFWIN equation:
Log BCF = 0.77 Log Kow - 0.70 + Σ correction factors
For Log Kow > 7.0 the derived QSAR estimation equation is:
Log BCF = -0.49 Log Kow + 7.554 + Σ correction factors
(n = 35, r2 = 0.634, Q2 = 0.57, std dev = 0.538, avg dev = 0.396)
For Log Kow < 1.0 the derived QSAR estimation equation is: All compounds with a log Kow of less than 1.0 are assigned an estimated log BCF of 0.50
- Defined domain of applicability:
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)-)
- Appropriate measures of goodness-of-fit and robustness and predictivity:
Accuracy of the Training Set:
n=527
r²=0.833
SD=0.502
Average deviation=0.382
Accuracy of the Validation Set:
n=158
r²=0.82
SD=0.59
Average deviation=0.46
5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
- Similarity with analogues in the training set: several linear and branched alkanes and alkenes, which are considered to be similar, are present in the training set.
6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment. - Principles of method if other than guideline:
- estimation using EpiSuite v4.11, BCFBAF v3.01, US EPA, 2012
- GLP compliance:
- no
- Remarks:
- not applicable for in silico study
- Type:
- BCF
- Value:
- 149 L/kg
- Basis:
- whole body w.w.
- Calculation basis:
- steady state
- Conclusions:
- The BCF of 2,4,7,9-tetramethyldecane-4,7-diol was estimated to be 149 L/kg wet-wt (EpiSuite v4.11, BCFBAF v3.01).
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
This read-across is based on the hypothesis that source and target substances have similar toxicological properties because
- they are manufactured from similar precursors under similar conditions
- they share structural similarities with common functional groups: both substances start with an acetylene group as core structure, however, in the target substance this acetylene group has been fully hydrogenated during the manufacturing process; geminal hydroxyl groups on the alpha carbon atoms; distal to the geminal hydroxyl groups is an isobutyl group (methyl isopropyl)
- they have similar physicochemical properties and thus, show a similar toxicokinetic behaviour
- they are expected to undergo similar metabolism: oxidation of the terminal methyl groups to result in alcohol, aldehyde and finally the corresponding acid
Since the central acetylene group in the source substance is sterically shielded by the neighbouring functional groups, this structural difference does not lead to major differences in reactivity and/or toxicity, which is demonstrated based on the available toxicological data.
Therefore, read-across from the existing toxicity studies on the source substance is considered as an appropriate adaptation to the standard information requirements of REACH regulation.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
see “Justification for read-across” attached to IUCLID section 13
3. ANALOGUE APPROACH JUSTIFICATION
see “Justification for read-across” attached to IUCLID section 13
4. DATA MATRIX
see “Justification for read-across” attached to IUCLID section 13 - Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across: supporting information
- Details on sampling:
- The test substance in test water was analyzed according to the following procedure:
High conentration level:
0.5 ml of test water was filled up with acetonitrile to 5 mL (dilution ratio: 10) - Vehicle:
- yes
- Test organisms (species):
- Cyprinus carpio
- Details on test organisms:
- Niikura Fish Farm
Lot# 09-K-1102
total length: 8 +/- 4 cm
Approximately 7 g
Age: approx. one year after hatching - Route of exposure:
- feed
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- 28 d
- Test temperature:
- 24 +/- 2°C
- pH:
- 6.0 - 8.5
- Dissolved oxygen:
- > 60 % of the saturation (> 5 mg/L at 24°C)
- Reference substance (positive control):
- yes
- Remarks:
- Dimethylsulfoxide DMSO
- Lipid content:
- > 2.4 - < 6.8 %
- Time point:
- start of exposure
- Remarks on result:
- other: 5.1 % (n=3)
- Lipid content:
- > 2.7 - < 3.3 %
- Time point:
- end of exposure
- Remarks on result:
- other: 3.0 % (n=3)
- Key result
- Type:
- BCF
- Value:
- < 24 dimensionless
- Validity criteria fulfilled:
- yes
- Conclusions:
- The BCF was determined to be < 24. Based on these results, the test substance was judged not to have high bioconcentration potential.
Referenceopen allclose all
SMILES : OC(CCC(O)(CC(C)C)C)(C)CC(C)C
CHEM :
MOL FOR: C14 H30 O2
MOL WT : 230.39
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 2.17 (BCF = 149 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.425 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.15 (BAF = 142 L/kg wet-wt)
=============================
BCF (Bioconcentration Factor):
=============================
Log Kow (estimated) : 4.32
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 3.80 (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 = 2.174 (BCF = 149.4 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969
Frag | 6 | Methyl [-CH3] | 0.2451 | 1.4706
Frag | 4 | -CH2- [linear] | 0.0242 | 0.0967
Frag | 2 | -CH- [linear] | -0.1912 | -0.3825
L Kow| * | Log Kow = 3.80 (user-entered ) | 0.3073 | 1.1679
MolWt| * | Molecular Weight Parameter | | -0.5908
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.3719
RESULT | Bio Half-Life (days) | | 0.4247
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 1.632 /day (10 gram fish)
kM (Rate Constant): 0.9178 /day (100 gram fish)
kM (Rate Constant): 0.5161 /day (1 kg fish)
kM (Rate Constant): 0.2902 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.151 (BCF = 141.5 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.151 (BAF = 141.5 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.196 (BCF = 157 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.197 (BAF = 157.3 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.199 (BCF = 158.1 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.204 (BAF = 160 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 2.820 (BCF = 661.2 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.079 (BAF = 1199 L/kg wet-wt)
Description of key information
The BCF of 2,4,7,9-tetramethyldecane-4,7-diol was estimated to be 149 L/kg wet-wt (EpiSuite v4.11, BCFBAF v3.01).
The BCF of the structurally related 2,5,8,11-tetramethyldodec-6-yne-5,8-diol was determined to be < 24. Based on these results, the test substance was judged not to have high bioconcentration potential. A justification for read-across is attached to iuclid section 13.
Key value for chemical safety assessment
- BCF (aquatic species):
- 24 L/kg ww
Additional information
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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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