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EC number: 415-490-5 | CAS number: 141773-73-1 HELVETOLIDE
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1994-04-20 to 1994-06-02
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- The study was conducted according to an internationally recognised method. Purity is specified, however batch number is not identified, so the isomers composition could not be retrieved from the notifier. Moreover, the result is slightly above the recommended range. Therefore full validation cannot apply.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- UK GLP compliance programme (inspected on 31 January 1994 / signed on 16 March 1994)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Storage condition of test material: metal canister at 4°C in the dark.
- Analytical method:
- gas chromatography
- Type:
- Pow
- Partition coefficient:
- 47 500
- Temp.:
- 22.5 °C
- pH:
- >= 6.5 - <= 7.3
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.68
- Temp.:
- 22.5 °C
- pH:
- >= 6.5 - <= 7.3
- Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
It shall also be taken into account for PBT assessment (log Kow >4.5). - Executive summary:
The partition coefficient of the test substance was measured according to the EU A8 guideline, flask method.
Three ratio were prepared in duplicate, and each phase was analysed by GC. The sample chromatographed with 4 peaks, but only two were integrated for the aqueous phase. The mean result from the 6 samples was retained.
The partition coefficient (log Kow) of the test substance has been determined to be 4.68 (at 22.5°C and pH ca 7).
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Remarks:
- Experimental result on the transformation product (C6 isomers) of the registered substance.
- Adequacy of study:
- supporting study
- Study period:
- 2008-10-21
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study without detailed documentation
- Remarks:
- The study was conducted according to an internationally recognised method. Substance identification is sufficient for purpose. However some minor restrictions apply due to missing informations.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Storage condition of test material: Refrigerator (between 0 and 10°C under nitrogen)
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.33
- Temp.:
- 30 °C
- pH:
- 5.5
- Remarks on result:
- other: extrapolated
- Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
No difference between isomers. - Executive summary:
The partition coefficient of the test substance was measured according to the OECD 117/EU A8 guideline, HPLC method.
The system was calibrated with 6 reference substances, and the result for the sample was extrapolated from the linear regression.
LogKow of C6 transformation product = 4.33
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Remarks:
- QSAR result on the transformation product (C7 isomers) of the registered substance.
- Adequacy of study:
- supporting study
- Study period:
- 2016-04-01 to 2016-04-04
- 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:
- Calculation method using QSAR value. The substance falls into applicability domains of the QSAR model used.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not applicable
- Remarks:
- QSAR model
- Principles of method if other than guideline:
- A Quantitative Structure-Property Relationship (QSPR) model was used to calculate the n-octanol/water partition coefficient of the test item. This QSPR model has been validated as a QSAR model to be compliant with the OECD recommendations for QSAR modeling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 107, "Partition Coeficient (n-octanol/water): Shake Flask Method" and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method”.
See attached QMRF and QPRF. - GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 4.4
- Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
A QSAR prediction was performed to assess the partition coefficient of the test item.
This model has been validated to be compliant with the OECD recommendations for QSAR modelling (OECD, 2004) and predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following Guideline for Testing of Chemicals No. 107, "Partition Coeficient (n-octanol/water): Shake Flask Method" and No. 123 "Partition Coeficient (n-octanol/water): Slow Stirring Method”. The criterion predicted was the log Kow (also known as log Pow).
The determination was performed using a fragment based approach in which the molecule is divided into large and small fragments and each fragment is related to a specific log Kow which may be positive or negative. The final log Kow is determined by simple addition of the fragments.
Calculation was performed from the input SMILES. The substance falls within the applicability domain of the model as demonstrated in the QPRF.
The log Kow of C7 transformation product was determined to be 4.4.
Referenceopen allclose all
The preliminary assessment determined the partition coefficient to be greater than 2500 (log Kow > 3.4).
The peak height of the standard and sample solutions in organic and aqueous phases are detailed in the experimental report.
Sample number | Volume of n-octanol (mL) | Volume of water (mL) | Total weight (mg) | n-octanol phase | Water phase | |||
Analysed concentration (mg/L) | Total weight (mg) | Analysed concentration (mg/L) | Total weight (mg) | pH | ||||
1 | 25 | 200 | 62.3 | 2.57 x 103 | 64.2 | 4.38 x 10-2 | 8.76 x 10-3 | 7.3 |
2 | 25 | 200 | 62.3 | 2.51 x 103 | 62.6 | 5.58 x 10-2 | 1.12 x 10-2 | 7.0 |
3 | 50 | 200 | 125 | 2.54 x 103 | 127 | 4.81 x 10-2 | 9.62 x 10-3 | 6.7 |
4 | 50 | 200 | 125 | 2.58 x 103 | 129 | 6.49 x 10-2 | 1.30 x 10-2 | 6.6 |
5 | 100 | 200 | 249 | 2.46 x 103 | 246 | 5.67 x 10-2 | 1.14 x 10-2 | 6.6 |
6 | 100 | 200 | 249 | 2.49 x 103 | 249 | 5.49 x 10-2 | 1.10 x 10-2 | 6.5 |
Temperature = 22.5 +/-0.5°C
pH of n-octanol saturated water = 7.4
Calculations
Sample number | n-octanol / water volume ratio | Partition coefficient | Log10 Kow | Mean partition coefficient |
1 | 1:8 | 5.86 x 104 | 4.77 | 5.18 x 104 |
2 | 1:8 | 4.49 x 104 | 4.65 | |
3 | 1:4 | 5.29 x 104 | 4.72 | 4.63 x 104 |
4 | 1:4 | 3.98 x 104 | 4.60 | |
5 | 1:2 | 4.33 x 104 | 4.64 | 4.44 x 104 |
6 | 1:2 | 4.54 x 104 | 4.66 |
Mean = 4.75 x 104, Log10Kow = 4.68, standard deviation = 6.93 x 103
Preliminary estimate: log Kow = 4.01
Standards
Component | Retention time (min) | log Kow |
injection peak (dead time = t0) | 3.08 | --- |
Anisole | 6.17 | 2.1 |
Ethyl benzoate | 7.24 | 2.6 |
Toluene | 8.32 | 2.7 |
Ethyl benzene | 10.71 | 3.2 |
Isopropylbenzene | 13.51 | 3.7 |
Biphenyl | 15.99 | 4.0 |
slope = 3.0886
intercept = 2.0860
correlation coefficient (r) = 0.9914
Sample
Component | Retention time (min) | log Kow |
injection peak (dead time = t0) | 3.08 | --- |
Test substance | 19.50 | 4.33 |
All the required fragment contribution values were available from the iSafeRat® log Kow module. Since no missing fragments were identified, the test substance is within the structural fragment domain of the model.
Description of key information
Partition coefficient (log Kow) = 4.68 (experimental) for all isomers.
For the transformation product, log Kow = 4.33 (exp) for the C6 isomers, and 4.4 for C7 (calc).
The log Kow indicates a preliminary alert that substance may have potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
It shall also be taken into account for PBT assessment.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.68
- at the temperature of:
- 22.5 °C
Additional information
A reliable experimental study, conducted according to a recognized EC method and under GLP, is available. Despite restrictions due to substance identification (isomers composition unknown), it is considered as a key study.
Moreover, as the parent substance is likely to degrade, supporting information is provided also on the log Kow of the transformation products, which are the relevant species for the environmental risk assessment.
The worst-case value, i.e. parent substance, is retained as key data for purpose of CSA.
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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