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EC number: 246-885-9 | CAS number: 25354-97-6
- 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, other
- Remarks:
- all trophic levels
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model. Calculation for 2-hexyldecanoic acid
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test type:
- other: calculation
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated logPow: calculated log Pow (US EPA EPI Suite, program KOAWIN v1.10)
BASIS FOR CALCULATION OF BCF
- Estimation software: US EPA EPI Suite v4.00, program BCFBAF v3.01
- Result based on experimental log Pow of: 6.21 - Key result
- Type:
- BCF
- Value:
- 56.23 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: regression-based method
- Key result
- Type:
- BCF
- Value:
- 1 651 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot Gobas (including biotransformation rate estimates, upper trophic)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Estimated BCF from regression-based method and BCF from Arnot-Gobas method values of 56.23 (log BCF = 1.75) and 1651 (log BCF 3.218 - upper trophic) respectively indicate a low bioaccumulation potential of the substance in aquatic organisms.
- Executive summary:
The BCF of 2-hexyldecanoic acid (log Pow = 6.21) was estimated to be 56.23 L/kg ww (log BCF 1.75) regression-based method using the program BCFBAF v3.01 (Part of US EPA EPI Suite v4.1.1). In addition, a BCF (upper trophic) of 1651 (log BCF = 3.218) was calculated using the method of Arnot-Gobas.
The low BCF/BAF values indicate a low potential of the similar substance 2 -butyl octanoic acid for bioaccumulation in aquatic organisms.
Reference
CALCULATION
BCFBAF Program (v3.01) Results:
==============================
SMILES : O=C(O)C(CCCCCCCC)CCCCCC
CHEM : Decanoic acid, 2-hexyl-
MOL FOR: C16 H32 O2
MOL WT : 256.43
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
Biotransformation Half-Life (days) : 5.65 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 3.73 (BAF = 5.31e+003 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.21 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 1.75 (Ionic; Log Kow dependent)
Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0682
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
Frag | 12 | -CH2- [linear] | 0.0242 | 0.2902
Frag | 1 | -CH- [linear] | -0.1912 | -0.1912
L Kow| * | Log Kow = 6.21 (user-entered ) | 0.3073 | 1.9086
MolWt| * | Molecular Weight Parameter | | -0.6576
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.7517
RESULT | Bio Half-Life (days) | | 5.646
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.1228 /day (10 gram fish)
kM (Rate Constant): 0.06904 /day (100 gram fish)
kM (Rate Constant): 0.03882 /day (1 kg fish)
kM (Rate Constant): 0.02183 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 3.218 (BCF = 1651 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 3.725 (BAF = 5312 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 3.354 (BCF = 2261 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 4.162 (BAF = 1.451e+004 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.395 (BCF = 2482 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 4.437 (BAF = 2.733e+004 L/kg wet-wt)
JUSTIFICATION
A reliable QSAR model was used to calculate the bioaccumulation potential of 2-hexyldecanoic acid. BCF values were calculated using the BCFBAF v3.01 module embedded within the EPISuite v4.11) computer model. The calculated BCF (regression-based model) was 56.23 L/kg wet-wt., while the BAF (Arnot-Gobas upper trophic) was 1651 L/kg wet-wt. The SMILES notation used for the predictions was:
O=C(O)C(CCCCCCCC)CCCCCC
The BCFBAF predicted bioaccumulation values are considered valid and fit for purpose. A calculated value from a QSAR model is considered valid and fit for purpose if the following conditions are met: 1) Results are derived from a (Q)SAR model whose scientific validity has been established; 2) The substance falls within the applicability domain of the (Q)SAR model; 3) Results are adequate for the purpose of classification and labelling and/or risk assessment and 4) Adequate and reliable documentation of the applied method is provided.
1) Results are derived from a (Q)SAR model whose scientific validity has been established
EPISuite and its modules (including BCFBAF) has been utilized by the scientific community for prediction of phys/chem properties and environmental fate and effect properties since the 1990’s. The program underwent a comprehensive review by a panel of the US EPA’s independent Science Advisory Board (SAB) in 2007. The SAB summarized that the EPA used sound science to develop and refine EPISuite. The SAB also stated that the property estimation routines (PERs) satisfy the Organization for Economic Cooperation and Development (OECD) principles established for quantitative structure-activity relationship ((Q)SAR) validation.
The EPISuite modules (including BCFBAF) have been incorporated into the OECD Toolbox. Inclusion in the OECD toolbox requires specific documentation, validation and acceptability criteria and subjects EPISuite to international use, review, providing a means for receiving additional and on-going input for improvements.
BCFBAF is listed as one of the QSARs for use in predicting bioaccumulation values in the Guidance on information requirements and chemical safety assessment Chapter R.7c: Endpoint specific guidance. In summary, the EPISuite modules (including BCFBAF) have had their scientific validity established repeatedly.
2) The substance falls within the applicability domain of the (Q)SAR model
According to the BCFBAF documentation, there is currently no universally accepted definition of model domain. However, the documentation does provide information for reliability of the calculations. Estimates will possibly be less accurate for compounds that 1) have a MW and log Kow outside the ranges of the training set compounds and 2) 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. The molecular weight of 2-hexyldecanoic acid is 256.43 which falls within the range of the training set (68.08 to 959.17) and its log Kow (6.21) also falls within the training set’s range (-1.37 to 11.26).
In addition, the BAF calculations clearly show that all fragments of the substance were analysed.
As a result, 2-hexyldecanoic acid would not be considered outside the estimation domain.
3) Results are adequate for the purpose of classification and labelling and/or risk assessment
BCFBAF calculated the regression based BCF from the following equation:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
No Applicable Correction Factors
The BCFBAF model had the following statistics:
Training Set
number = 527
correlation coef (r2) = 0.833
Validation Set
number = 158
correlation coef (r2) = 0.82
These correlation coefficients indicate the BCFBAF model calculates results that are equivalent to those generated experimentally and are, hence, adequate for the purpose of classification and labelling and/or risk assessment.
4) Adequate and reliable documentation of the applied method is provided
Documentation of the BCFBAF model is provided in the following references:
References
Arnot JA, Mackay D, Bonnell M. 2008b. Estimating metabolic biotransformation rates in fish from laboratory data. Environmental Toxicology and Chemistry 27: 341-351.
Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.
Arnot, J.A. and F.A.P.C. Gobas. 2006. A review of bioconcentration factor (BCF) and bioaccumulation factor (BAF) assessments for organic chemicals in aquatic organisms. Environmental reviews 14(4): 257-297.
Arnot JA, Meylan W, Tunkel J, Howard PH, Mackay D, Bonnell M, Boethling RS. 2009. A QSAR for predicting metabolic biotransformation rates for organic chemicals in fish. Environmental Toxicology and Chemistry. 28: in press.
Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
Meylan,WM, Howard,PH, Boethling,RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999).ECHA (2012) “Guidance on information requirements and chemical safety assessment Chapter R.7b: Endpoint specific guidance”.
McFarland, M. et al. 2007. “Science Advisory Board (SAB) Review of the Estimation Programs Interface Suite (EPI SuiteTM)”.
Description of key information
Estimated BCF from regression-based method of 56.23 L/kg (log BCF = 1.75) indicates a low bioaccumulation potential of the substance in aquatic organisms.
Key value for chemical safety assessment
- BCF (aquatic species):
- 56.23 L/kg ww
Additional information
These calculated BCF values likely overestimate the potential for the aliphatic acids to bioaccumulate because of the rapid and extensive metabolism of aliphatic acids in animals and plants.
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