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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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: accepted calculation method of a component
- Justification for type of information:
- QSAR prediction
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- (Q)SAR calculation with calculation program US EPA EPI-Suite v4.11, component KOCWIN (v2.00) using first-order molecular connectivity index (1-MCI) corrected by fragment contribution factors
- Type of method:
- other: calculation
- Key result
- Type:
- log Koc
- Value:
- 3.591 L/kg
- Remarks on result:
- other: calculated value, log Kow method
- Key result
- Type:
- log Koc
- Value:
- 3.52 L/kg
- Remarks on result:
- other: calculated value, MCI method
- Key result
- Type:
- Koc
- Value:
- 3 896 L/kg
- Remarks on result:
- other: calculated value, log Kow method
- Key result
- Type:
- Koc
- Value:
- 3 311 L/kg
- Remarks on result:
- other: calculated value, MCI method
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- 2-hexyldecanoic acid has a calculated Koc of 331 L/kg (KOCWIN-MCI) indicating a slight chance for soil mobility.
- Executive summary:
The Koc of 2-hexyldecanoic acid was estimated with the program US EPA EPI Suite (v 4.11), program component KOCWIN. Based on the molecular connectivity index methodology, the log Koc was determined to be 3.52 (Koc = 3311 L/kg). Based on the log Kow methodology, the log Koc was 3.59 (Koc = 3896 L/kg). The Koc values indicate a slight of the substance to be mobile in soil based on the McCall classification scheme.
The KOC of this structure may be sensitive to pH. The estimated KOC represents a best-fit to the majority of experimental values. However, the KOC may vary significantly with pH.
McCall et al., 1981, Measurement of Sortpion coefficients of organic chemicals and their use in environmental fate analysis
Reference
CALCULATION
KOCWIN Program (v2.00) Results:
==============================
SMILES: O=C(O)C(CCCCCCCC)CCCCCC
CHEM:
MOL FOR: C16 H32 O2
Koc may be sensitive to pH!
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ................ : 8.719
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.1449
Fragment Correction(s):
* Organic Acid (-CO-OH) ............................ : -1.6249
Corrected Log Koc .................................................. : 3.5200
Estimated Koc: 3311 L/kg <===========
Koc Estimate from Log Kow:
-------------------------
Log Kow (User entered) ............................................... : 6.21
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 4.3600
Fragment Correction(s):
* Organic Acid (-CO-OH) ................................... : -0.7694
Corrected Log Koc ........................................................ : 3.5907
Estimated Koc: 3896 L/kg <===========
JUSTIFICATION
A reliable QSAR model was used to calculate the bioaccumulation potential of 2-hexyldecanoic acid. The Koc values were calculated using the KOCWIN v2.00 module embedded within the EPISuite v4.11) computer model. The calculated Koc (estimated on the Molecular Connectivity Index (MCI)) was 3311 L/kg, while the calculated Koc (estimated based on the Log Kow) was 3896 L/kg. The SMILES notation used for the predictions was:
O=C(O)C(CCCCCCCC)CCCCCC
The KOCWIN predicted Koc 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 KOCWIN) 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 KOCWIN) 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.
For QSAR determination of Koc values, Guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance refers to several review articles. One of the articles Doucette, 2003) provides an in-depth review of the approaches used for QSAR determination of Koc values. In the review, the Molecular Connectivity Index method by Meylan et al., 1992 is considered the most well defined and recommended method. This is the method utilized by KOCWIN model.
In summary, the EPISuite modules (including KOCWIN) have had their scientific validity established repeatedly.
2) The substance falls within the applicability domain of the (Q)SAR model
According to the KOCWIN 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 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 which falls within the range of the training set (32 to 665) and the validation set (73 to 504).
In addition, the calculations clearly show that the organic acid functional group was considered in predicted value.
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
Calculated Koc values from KOCWIN based on the Molecular Connectivity Index methodology utilize the following equation:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from the training set multiplied by the number of times (N) that factor is counted for the structure.
The KOCWIN-MCI model had the following statistics:
Training Set – No Corrections
number = 69
correlation coef (r2) = 0.967
Training Set – With Corrections
number = 447
correlation coef (r2) = 0.900
Validation Set
number = 158
correlation coef (r2) = 0.850
Calculated Koc values from KOCWIN based on the log Kow methodology utilize the following equation:
log Koc = 0.55313 Log Kow + 0.9251 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients from the training set multiplied by the number of times (N) that factor is counted for the structure.
The KOCWIN-log Kow model had the following statistics:
Training Set – No Corrections
number = 68
correlation coef (r2) = 0.877
Training Set – With Corrections
number = 447
correlation coef (r2) = 0.855
Validation Set
number = 150
correlation coef (r2) = 0.778
These correlation coefficients indicate the KOCWIN 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 KOCWIN model is provided in the following references:
References
Bahnick D.A.and W.J. Doucette (1988) Use of Molecular Connectivity Indices to Estimate Soil Sorption Coefficients for Organic Chemicals. Chemosphere 17, 1703-15.
Sabljic A. (1987) On the Prediction of Soil Sorption Coefficients of Organic Pollutants from Molecular Structure: Application of Molecular Topology Model. Environ. Sci. Technol. 21, 358-66
Meylan W. Howard, P.H. and R.S. Boethling (1992) Molecular topology/fragment contribution method for predicting soil sorption coefficients. Environ. Sci. Technol. 26, 1560-1567.
McFarland, M. et al. 2007. “Science Advisory Board (SAB) Review of the Estimation Programs Interface Suite (EPI SuiteTM)”.
Description of key information
A reliable Koc calculation of 3311 L/kg was obtained the the EPISuite (4.11) KOCWIN-MCI model.
Key value for chemical safety assessment
- Koc at 20 °C:
- 3 311
Additional information
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