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Diss Factsheets
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EC number: 701-463-8 | CAS number: -
- 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:
- weight of evidence
- Study period:
- 2018
- 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
- Justification for type of information:
- QSAR prediction.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: Reach guidance on QSAR - R.6
- Deviations:
- no
- Principles of method if other than guideline:
- Koc was calculated from experimental Log Kow.
- GLP compliance:
- no
- Remarks:
- Calculated results
- Type of method:
- other: QSAR
- Media:
- soil
- Specific details on test material used for the study:
- Not relevant.
- Radiolabelling:
- no
- Test temperature:
- Not relevant.
- Details on study design: HPLC method:
- Not relevant.
- Analytical monitoring:
- not required
- Details on sampling:
- Not relevant.
- Details on matrix:
- Not relevant.
- Details on test conditions:
- Not relevant.
- Computational methods:
- Koc has been calculated using a Log Kow of 2.84 as input using the following equations:
For non-polar compound (no correction factor):
log Koc = 0.8679 Log Kow - 0.0004
(n = 68, r2 = 0.877, std dev = 0.478, avg dev = 0.371) - Type:
- Koc
- Value:
- 9 123 000 L/kg
- Details on results (HPLC method):
- Not relevant.
- Adsorption and desorption constants:
- Not relevant.
- Recovery of test material:
- Not relevant.
- Concentration of test substance at end of adsorption equilibration period:
- Not relevant.
- Concentration of test substance at end of desorption equilibration period:
- Not relevant.
- Transformation products:
- no
- Details on results (Batch equilibrium method):
- Not relevant.
- Statistics:
- Not relevant.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc of Terpenic Oligomers predicted from Log Kow is 9123000 L/kg.
- Executive summary:
Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.1 software.
The Koc of Terpenic Oligomers predicted from the Log Kow of 8.02 is 9123000 L/kg.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- 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
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: Reach guidance on QSAR - R.6
- Deviations:
- no
- Principles of method if other than guideline:
- Koc was calculated from experimental Log Kow according to equations from TGD 2003.
- GLP compliance:
- no
- Remarks:
- Calculated results
- Type of method:
- other: QSAR
- Media:
- soil
- Specific details on test material used for the study:
- Not relevant.
- Radiolabelling:
- no
- Test temperature:
- Not relevant.
- Details on study design: HPLC method:
- Not relevant.
- Analytical monitoring:
- no
- Details on sampling:
- Not relevant.
- Details on matrix:
- Not relevant.
- Details on test conditions:
- Not relevant.
- Computational methods:
- Koc was calculated from Log Kow according to equations defined by Sabljic and Güsten (1995) for non hydrophobic substances as reported in the TGD, 2003: logKoc = 0.52 logKow + 1.02.
- Type:
- Koc
- Value:
- 155 024 L/kg
- Details on results (HPLC method):
- Not relevant.
- Adsorption and desorption constants:
- Not relevant.
- Recovery of test material:
- Not relevant.
- Concentration of test substance at end of adsorption equilibration period:
- Not relevant.
- Concentration of test substance at end of desorption equilibration period:
- Not relevant.
- Transformation products:
- no
- Details on results (Batch equilibrium method):
- Not relevant.
- Statistics:
- Not relevant.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The Koc of Terpenic Oligomers predicted from log Kow of 8.02 and following equations of Sabljic and Güsten (1995) for nonhydrophobic substances is 155024 L/kg.
- Executive summary:
Koc has been predicted by calculations from log Kow and using equations of Sabljic and Güsten (1995) for nonhydrophobic susbtances. The Koc of Terpenic Oligomers predicted from the Log Kow of 8.02 is 155024 L/kg.
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018
- 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
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: Reach guidance on QSAR - R.6
- Deviations:
- no
- Principles of method if other than guideline:
- Calculations by Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Remarks:
- Calculated results
- Type of method:
- other: QSAR
- Specific details on test material used for the study:
- Not applicable.
- Radiolabelling:
- no
- Test temperature:
- Not applicable.
- Analytical monitoring:
- not required
- Details on sampling:
- Not applicable.
- Details on matrix:
- Not applicable.
- Details on test conditions:
- Not applicable.
- Computational methods:
- Calculations by Molecular Connectivity Index (MCI) using the CAS number as input and using the following equations:
For non-polar compound (no correction factor):
log Koc = 0.5213 MCI + 0.60
(n = 69, r2 = 0.967, std dev = 0.247, avg dev = 0.199)
With correction factors:
log Koc = 0.5213 MCI + 0.60 + ΣPfN
where ΣPfN is the summation of the products of all applicable correction factor coefficients multiplied by the number of times (N) that factor is counted for the structure. - Type:
- Koc
- Value:
- 251 600 L/kg
- Details on results (HPLC method):
- Not applicable.
- Adsorption and desorption constants:
- Not applicable.
- Recovery of test material:
- Not applicable.
- Concentration of test substance at end of adsorption equilibration period:
- Not applicable.
- Concentration of test substance at end of desorption equilibration period:
- Not applicable.
- Transformation products:
- no
- Details on results (Batch equilibrium method):
- Not applicable.
- Statistics:
- Not applicable.
- Validity criteria fulfilled:
- yes
- Conclusions:
- Based on MCI calculation, the predicted Koc for Terpenic Oligomers is 251600 L/kg.
- Executive summary:
Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.1 software.
The Molecular Connectivity Index method predicted a Koc for Terpenic Oligomers of 251600 L/kg.
Referenceopen allclose all
None.
None.
None.
Description of key information
Koc of the substance Terpenic Oligomers has been estimated by 3 QSAR methods:
1. with KOCWIN from EPISUITE 4.0 using SMILES of beta-pinene dimer CC1=CCC(CC1)C(C)(C)C2=CCC(CC2)C(C)(C)(C) as input and the Molecular Connectivity Method (MCI), Koc = 251600 L/kg
2. with KOCWIN from EPISUITE 4.0 using a Log Kow of 8.02 and SMILES of beta-pinene dimer CC1=CCC(CC1)C(C)(C)C2=CCC(CC2)C(C)(C)(C) as input, Koc = 9123000 L/kg
3. with equation of Sabljic and Güsten (1995) for non hydrophobic substances as reported in TGD (2003) using a Log Kow 8.02,
Koc = 155024 L/kg
The geometric mean of the 3 Koc predicted values is considered for chemical safety assessment = 708624.4 L/kg
Key value for chemical safety assessment
- Koc at 20 °C:
- 708 624.4
Additional information
ECHA Guidance (chapter R.7.a,paragraph R.7.1.15) recommends calculating the Koc endpoint value as the geometric mean of results obtained by means of QSARs.
This geometric mean value is considered as the endpoint defining the substance for adsorption and is used as input parameter for Environmental Risk Assessment.
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.