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EC number: 220-410-5 | CAS number: 2756-56-1
- 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:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: read-across from a guideline study
- Justification for type of information:
- The adsorption / desorption potential of Isobornyl propionate is based on read-across from Cyclaprop. The documentation is presented in the Adsorption / Desorption Endpoint summary. The accompanying files are also attached there.
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Type:
- Koc
- Value:
- 1 300 dimensionless
- Type:
- log Koc
- Value:
- 3.11 dimensionless
- Validity criteria fulfilled:
- yes
- Remarks:
- Value is based on read across. Read across rationale is documented according to Annex XI criteria
- Conclusions:
- The Koc of Isobornyl propionate is 1300 (Log Koc is 3.11) based on read across from Cyclaprop, which was tested in an OECD TG 121.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 31 Oct 2011 to 22 Nov 2011
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- The information is used for read across to Isobornyl propionate.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Radiolabelling:
- no
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: Alliance Separation Module 2695 (Waters, Milford, MA, USA)
- Type, material and dimension of analytical (guard) column: Hypersil BDS-CN, 150 mm 4.6 mm i.d., dp = 5 μm (Thermo Fisher Scientific, Waltham, MA, USA)
- Detection system: Dual λ Absorbance Detector 2487 (Waters)
MOBILE PHASES
- Type: 30/70 (v/v) methanol/water
- Experiments with additives carried out on separate columns: no
- pH: Neutral
DETERMINATION OF DEAD TIME
- Method: by means of homologous series
REFERENCE SUBSTANCES
- Identity: Acetanilide (CAS 103-84-4), Atrazine (CAS 191224-9), Monuron (CAS 150-68-5), 2,5-Dichloroaniline (95-82-9), Benzoic acid phenylester (CAS 93-99-2), Fenthion (CAS 55-38-9), Phenanthrene (CAS 85-01-8)
REPETITIONS
- Number of determinations: 2
EVALUATION
- Calculation of capacity factors k': k' = (tr - t0) / t0
- Determination of the log Koc value: by substituting its mean log k' in the calibration curve - Analytical monitoring:
- no
- Key result
- Type:
- Koc
- Value:
- 1 300 dimensionless
- Remarks on result:
- other: Value for major compound
- Key result
- Type:
- log Koc
- Value:
- 3.11 dimensionless
- Remarks on result:
- other: Value for major compound
- Type:
- log Koc
- Value:
- 1.86 dimensionless
- Remarks on result:
- other: Value for impurity I
- Type:
- log Koc
- Value:
- 2.18 dimensionless
- Remarks on result:
- other: Value for impurity II
- Type:
- log Koc
- Value:
- 2.99 dimensionless
- Remarks on result:
- other: Value for impurity III
- Details on results (HPLC method):
- - Retention times of reference substances used for calibration:
Acetanilide: 2.7 minutes
Atrazine: 3.9 minutes
Monuron: 3.7 minutes
2,5-Dicholoaniline: 4.4 minutes
Benzoic acid phenylester: 7.7 minutes
Fenthion: 15.4 minutes
Phennthrene: 14.7 minutes
- Details of fitted regression line (log k' vs. log Koc): log k' = 0.479 x log Koc - 1.00 (r=0.95, N=14)
- Graph of regression line attached: yes
- Average retention data for test substance: 8.227 minutes - Validity criteria fulfilled:
- not applicable
- Conclusions:
- The log Koc of the major compound of the test substance is 3.11 (Koc 1300) at neutral pH. The log Koc's for impurities I, II and III were found to be 1.86, 2.18 and 2.99 respectively.
- Executive summary:
The adsorption coefficient of the substance was investigated according to OECD guideline 121 using the HPLC method under GLP. The log Koc of the major compound was found to be 3.11 (Koc 1300) at neutral pH. The log Koc's for impurities I, II and III were found to be 1.86, 2.18 and 2.99 respectively.
Referenceopen allclose all
Kocof the test substance
Substance |
tr,1 (min) |
tr,2 (min) |
mean tr(n=2) |
log Koc |
Koc |
Area % |
Formamide (to)
Acetanilide Atrazine Monuron 2,5-Dichloroaniline Benzoic acid phenylester Fenthion Phenanthrene
Impurity I Impurity II Impurity III Major compound |
2.012
2.701 3.865 3.660 4.402 7.686 15.431 14.671
3.581 4.245 7.447 8.228 |
2.014
2.700 3.864 3.658 4.401 7.680 15.424 14.675
3.580 4.244 7.447 8.226 |
2.013
3.581 4.245 7.447 8.227 |
1.26 1.81 1.99 2.55 2.87 3.31 4.09
1.86 2.18 2.99 3.11 |
7.3 x 101 1.5 x 102 9.8 x 102 1.3 x 103 |
0.39 0.83 8.2 91 |
HPLC chromatograms and the regression line are included as illustrations below.
Description of key information
The Koc is 1300 (log Kow is 3.11) based on read across from Cyclaprop, tested according to OECD TG 121.
Key value for chemical safety assessment
- Koc at 20 °C:
- 1 300
Additional information
The information from Cyclaprop is presented first, followed by the read across rationale.
Cyclaprop
Cyclaprop was tested according to OECD TG 121 under GLP and resulted in a Koc of 1300 (log Koc 3.11)
Adsorption/Desorption (Koc)of Isobornyl propionate (CAS #2756-56-1) based on read-across from Cyclaprop (CAS # 68912-13-0)
Introduction and hypothesis for the analogue approach
Isobornyl propionate has an exo-1,7,7-Trimethylbicyclo[2.2.1]heptane-2-ol (Isobornyl alcohol) backbone to which a propionic ester group is attached. For this substance there are no experimental adsorption/desorption data available. According to REACH Annex XI 1.5, information can be generated by other means, i.e. applying alternative methods such as QSARs, grouping and read-across. For assessing the Koc the information of Cyclaprop is used for read across.
Hypothesis: Isobornyl propionate has the same Koc as Cyclaprop.
Available information:For Cyclaprop the log Koc was determined to be 3.11 (Koc of 1300) using the HPLC method (OECD TG 121).
Target chemical and source chemical(s)
Chemical structures of the target chemical and the source chemical(s) are shown in the data matrix, including relevant physico-chemical properties.
Purity / Impurities
Isobornyl propionate is a mono-constituent >=88%, with impurities similar to the parent substance and < 10%.
Analogue approach justification
According to Annex XI 1.5 read-across can be used to replace testing when the similarity can be based on a common backbone and a common functional group.When using read across the result derived should be applicable for C&L and/or risk assessment and it should be presented with adequate and reliable documentation, which is presented below.
Analogue selection: For Isobornyl propionate the substance Cyclaprop was used as an analogue because this substance is similar to Isobornyl propionate and it has experimental Koc information.
Structural similarities and differences:Isobornyl propionate and Cyclaprop both have a similar cyclohexyl bridged hydrocarbon backbone and a propionic ester as a functional group. The minor difference is that Isobornyl propionate has a single bridged ring with on the bridge two methyl groups, while Cyclaprop has these carbons in a pentyl ring attached to the hexylring. The double bond in the pentyl fragments is making the structure slightly more planar but not affecting the Koc.
Koc, Kow and conversion: The log Kow is predictive for Koc. Isobornyl propionate has a similar log Kow as Cyclaprop but the former has a slightly higher measured log Kow: 5 versus 4.4, respectively. This is not expected to influence the Koc to a significant extent in the present case. The Koc calculations of EpiSuite (Kow and MCI method) indicate only a slightly higher value for Isobornyl propionate compared to Cyclaprop: 808 and 509, respectively, using the MCI method. These Kocs are lower than the measured ones. For support another substance Verdox (Cas no.20298-69-5)has a log Kow of 4.75, an experimental Koc of 1300 (ECHA dissemination site) and a KocWin prediction using MCIof 440. The Koc value selected for Isobornyl propionate is in line with experimental derived values of close analogues and the Koc is slightly higher than the predicted value.
Uncertainty of the prediction: There is no remaining uncertaintyother than discussed above.
Data matrix
The relevant information on physicochemical properties and environmental characteristics are presented in the data matrix below.
Conclusions for fate and risk assessment
For Isobornyl propionate no experimental Koc information is available. For an analogue such information is available and this can be used for read across. When using read across the result should be applicable for classification and labelling and risk assessment as well as presented with reliable and adequate documentation. This documentation is presented in the current document. Cyclaprop has a Koc of 1300 and this information can be used for read across to Isobornyl propionate.
Final conclusion: Isobornyl propionate has a Koc of 1300 (log Kow 3.11).
Data matrix supporting the Koc of Isobornyl propionate using read across from Cyclaprop
Common names |
Isobornyl propionate |
Cyclaprop |
Source/target |
Target |
Source |
Chemical structures |
||
CAS no. |
2756-56-1 |
68912-13-0 |
EINECS |
220-410-5 |
272-805-7 |
Empirical formula |
C13H22O2 |
C13H18O2 |
Molecular weight |
210.32 |
206.28 |
Phys-chem properties |
IFF measured |
IFF measured |
Physical state |
Liquid |
Liquid |
Water solubility (mg/l) |
19.8 |
5 |
Log Kow (measured) |
5.0 (IFF measured) |
4.3 (Simonich in EpiSuite) |
Environmental fate |
|
|
Adsorption/desorption (Log Koc) |
1300 (3.11) (Read across) |
(1300) 3.11 (OECD TG 121) |
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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