Registration Dossier
Registration Dossier
Diss Factsheets
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EC number: 232-077-3 | CAS number: 7785-26-4
- 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
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- Reliability:
- 4 (not assignable)
- 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:
- Use of validated QSAR
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations based on structure activity.
- GLP compliance:
- no
- Remarks:
- Not applicable - Calculated results
- Type of method:
- other: QSAR
- Media:
- soil
- Radiolabelling:
- no
- Test temperature:
- Not applicable
- Details on study design: HPLC method:
- Not applicable
- Analytical monitoring:
- not required
- Remarks:
- QSAR
- Details on sampling:
- Not applicable
- Details on matrix:
- Not applicable
- Details on test conditions:
- Not applicable
- Computational methods:
- Koc has been calculated with a log Kow of 4.46 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)
With correction factors:
log Koc = 0.55313 log Kow + 0.9251 + 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:
- log Koc
- Value:
- 3.87 dimensionless
- Remarks on result:
- other: Kow approach, KOCWIN v2.00 (logKow = 4.46)
- Key result
- Type:
- Koc
- Value:
- 7 421 L/kg
- Remarks on result:
- other: Kow approach, KOCWIN v2.00 (logKow = 4.46)
- 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:
- not specified
- Remarks:
- QSAR
- Statistics:
- Not applicable
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR
- Conclusions:
- The Koc of (-)-alpha-pinene predicted from the log Kow value is 7421.
- Executive summary:
Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.
The Koc of substance (-)-alpha-pinene predicted from the log Kow value is 7421 L/kg.
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- Reliability:
- 4 (not assignable)
- 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:
- Use of validated QSAR
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Calculations by Molecular Connectivity Index (MCI)
- GLP compliance:
- no
- Remarks:
- Not applicable - Calculated results
- Type of method:
- other: QSAR
- Media:
- soil
- Radiolabelling:
- no
- Test temperature:
- Not applicable
- Details on study design: HPLC method:
- Not applicable
- Analytical monitoring:
- not required
- Remarks:
- QSAR
- 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:
- log Koc
- Value:
- 3.009 dimensionless
- Remarks on result:
- other: MCI approach, KOCWIN v2.00
- Key result
- Type:
- Koc
- Value:
- 1 020 L/kg
- Remarks on result:
- other: MCI approach, KOCWIN v2.00
- 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
- Statistics:
- Not applicable
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR
- Conclusions:
- The Koc of substance (-)-alpha-pinene predicted from KOCWIN v2.00 (EPISUITE 4.0 software) is 1020 L/kg.
- Executive summary:
Koc has been predicted by KOCWIN v2.00 from EPISUITE 4.0 software.
The Molecular Connectivity Index method predicted the following Koc for (-)-alpha-pinene: 1020 L/kg.
- Endpoint:
- adsorption / desorption: screening
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- Reliability:
- 4 (not assignable)
- 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:
- Use of validated QSAR
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- Koc was calculated from log Kow according to equations from TGD 2003.
- GLP compliance:
- no
- Remarks:
- Not applicable - Calculated results
- Type of method:
- other: QSAR
- Media:
- soil
- Radiolabelling:
- no
- Test temperature:
- Not applicable
- Details on study design: HPLC method:
- Not applicable
- Analytical monitoring:
- not required
- Remarks:
- QSAR
- Details on sampling:
- Not applicable
- Details on matrix:
- Not applicable
- Details on test conditions:
- Not applicable
- 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:
- other: log Koc
- Value:
- 3.339 dimensionless
- Remarks on result:
- other: TGD, 2003, part III, table 4, Predominantly nonhydrophobics
- Key result
- Type:
- Koc
- Value:
- 2 184 L/kg
- Remarks on result:
- other: TGD, 2003, part III, table 4, Predominantly nonhydrophobics
- Details on results (HPLC method):
- No data
- 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
- Validity criteria fulfilled:
- not applicable
- Remarks:
- QSAR
- Conclusions:
- The Koc of (-)-alpha-pinene predicted from log Kow following equations of Sabljic and Güsten (1995) for non hydrophobic susbtances is 2184 L/Kg
- Executive summary:
Koc has been predicted by calculations from log Kow using equations of Sabljic and Güsten (1995) for non hydrophobic susbtances.
The predicted Koc of (-)-alpha-pinene is 2184 L/kg.
Referenceopen allclose all
Information for MCI and Kow appproaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.
Information for MCI and Kow appproaches (KocWIN 2.0) are given through attached QMRF and QPRF documents.
The derivation of Koc from Kow values as described in the TGD (2003) is reported as a usable valid model by ECHA, which fulfilled all OECD principles.
1. A defined endpoint
Adsorption coefficient (Koc).
2. An unambiguous algorithm
19 models have been developed for different chemical classes (see table 4 of the TGD part III).The chemical class “predominantly hydrophobics” is defined as compounds containing only carbon, hydrogen and halogen (F, Cl, Br, I) atoms, “nonhydrophobic chemicals” being all chemicals that cannot be classified as predominantly hydrophobics. Fourteen class-specific QSAR models were produced for all nonhydrophobic classes of chemicals, in order to give more appropriate equations. The test substance is considered non hydrophobics. The corresponding equation is log Koc = 0.52*log Kow + 1.02
3. A defined domain of applicability
The applicability domain of the sorption models developed by Sabljic and Güsten (1995) depends on the considered chemical class, and is based on logKow range (see table 5 of the TGD part III). The substance is within the validity domain of predominantly hydrophobics.
4. Appropriate measures of goodness-of-fit, robustness and predictivity
For predominantly hydrophobics: n (number of data) = 81; R² (correlation coefficient) = 0.89; s.e. (standard error of estimate) = 0.45.
5. A mechanistic interpretation, if possible
No data
Description of key information
Koc has been estimated by 3 QSAR methods conducted on (-)-alpha-pinene:
1. with KOCWIN from EPISUITE 4.0 using CAS number as input and the Molecular Connectivity Method (MCI) = 1020 L/kg;
2. with KOCWIN from EPISUITE 4.0 using experimental Log Kow and CAS number as input = 7421 L/kg;
3. from experimental log Kow with equation of Sabljic and Güsten (1995) for non hydrophobic susbtances as reported in TGD (2003) = 2184 L/kg.
The geometric mean of the 3 Koc predicted values is considered for chemical safety assessment = 2547 L/kg.
Key value for chemical safety assessment
- Koc at 20 °C:
- 2 547
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.
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