Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 944-011-7 | 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
Short-term toxicity to aquatic invertebrates
Administrative data
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- July 2016
- 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:
- 1. SOFTWARE
ECOSAR v.1.11, Programme freely available to download at https://www.epa.gov/tsca-screening-tools/ecological-structure-activity-relationships-ecosar-predictive-model
2. MODEL (incl. version number)
Ester Class 48-hr daphnid LC50
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Constituent 1: O=C(C(C)(C)C)OC1CC2C3C(C1C2)CC=C3
Constituent 2: O=C(C(C)(C)C)OC1CC2C3C(C1C2)CC=C3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The ECOSAR Class Program and underlying methodology have been developed over a period of more than 25 years by EPA/OPPT. The current ECOSAR version (v1.11, May 2012) is programmed to identify 111 chemical classes and allows access to 704 QSARs for numerous endpoints and organisms. The model is valid according to the following five OECD priciples.
- Defined endpoint: Acute toxicity to invertebrates (Daphnid)
- Unambiguous algorithm: Log 48-h LC50 (mmol/L) = -0.6305 (log Kow) + 0.7049
- Defined domain of applicability: to esters with a Log Kow of < 5 and a molecular weight of < 1000.
- Appropriate measures of goodness-of-fit and robustness and predictivity: n = 40 (training set) + 21 (validation set), r2 = 0.7984
- Mechanistic interpretation: Within each ECOSAR class, aquatic toxicity has been shown to be positively correlated with lipophilicity (as modelled by log Kow) up to a log Kow limit of 5 (for acute effects on fish and daphnia) and 6.4 (for green algae).
Note: All ECOSAR QSARs have been derived using predicted log Kow values (KOWWIN version 1.67) for the training set chemicals to minimize potential measurement variability which may arise from inconsistent laboratory test conditions. In ECOSAR version 1.11, the log Kow values were predicted using the KOWWIN v1.68 program from U.S. EPA’s EPISuite model.
5. APPLICABILITY DOMAIN
- Descriptor domain: The Pivacyclene constituents have a log Kow of 4.046 (KOWWIN v1.68) and MW of 234, which fall within the applicability domain of the ECOSAR Ester SAR (maximum log Kow is 5.0, maximum molecular weight is 1000).
- Structural and mechanistic domains: Based on the chemical structure, ECOSAR v1.1 attributed the Pivacyclene constituents to the chemical class of “Esters”. Experimentally derived high quality green algae EC50 values exist for Pivacyclene (ErC50 > 0.53 mg/L; 2.1 mg/L estimated by extrapolation and EbC50/EyC50 = 0.41 mg/L). A comparison of these measured values with predicted EC50 value of 0.79 mg/L derived from the corresponding ECOSAR Ester SAR for GREEN ALGAE 96-h EC50 (Growth), confirms that the “Ester” class is appropriate for Pivacyclene.
- Similarity with analogues in the training set: The training set contains 40 daphnia LC50 values for 15 named esters and 8 confidential esters (see ECOSAR v1.11 on-line help).
- Other considerations (as appropriate): Two substances with existing aquatic toxicity data have been identified as close structural analogues of Pivacyclene. These are the corresponding propionate and acetate esters. A comparison of the predicted and experimental daphnia 48-hr E(L)C50 values indicates that the Ester ECOSAR provides a conservative estimate of the aquatic toxicity of the structural analogue substances:
Analogue 1 (EC 272-805-7): Measured 48h EC50 > 14 mg/L; Estimated 48h LC50 = 8.217 mg/L
Analogue 2 (EC 911-369-0): Measured 48h EC50 = 25 mg/L; Estimated 48h LC50 = 15.623 mg/L
More detailed information is provided in the attached QSAR Prediction Reporting Format (QPRF) document.
6. ADEQUACY OF THE RESULT
The QSAR result is considered reliable according to OECD principles. The QSAR model is scientifically valid and Pivacyclene falls within its applicability domain. Furthermore, taking into consideration the information on structural analogues, the predicted Daphnia 48-h LC50 value for Pivacyclene of 2.635 mg/L can be considered conserative and worst-case. Thus the value is suitable for the purpose of classification and labelling and/or risk assessment.
Data source
Reference
- Reference Type:
- review article or handbook
- Title:
- Methodology Document for the Ecological Structure-Activity Relationship Model (ECOSAR) Class Program v1.11
- Author:
- Kelly Mayo-Bean, Kendra Moran, Bill Meylan, Peter Ranslow
- Year:
- 2 012
- Bibliographic source:
- http://www.epa.gov/oppt/newchems/tools/21ecosar.htm
Materials and methods
Test guideline
- Guideline:
- other:
- Version / remarks:
- REACH Guidance; Chapter R.6: QSARs and grouping of chemicals, May 2008
- Principles of method if other than guideline:
- ECOSAR v1.11, ESTER class, 48-hr Daphnid LC50 QSAR.
Test material
- Reference substance name:
- 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl pivalate
- EC Number:
- 268-259-4
- EC Name:
- 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl pivalate
- Cas Number:
- 68039-44-1
- Molecular formula:
- C15H22O2
- IUPAC Name:
- 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl pivalate
- Reference substance name:
- 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5-yl pivalate
- EC Number:
- 268-261-5
- EC Name:
- 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-5-yl pivalate
- Cas Number:
- 68039-45-2
- Molecular formula:
- C15H22O2
- IUPAC Name:
- 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-5-yl pivalate
- Reference substance name:
- rel-(1R,2S,3aR,4S,5R,6aS,7R)-octahydro-1,5:2,4-dimethanopentalen-7-yl pivalate
- Molecular formula:
- C15H22)2
- IUPAC Name:
- rel-(1R,2S,3aR,4S,5R,6aS,7R)-octahydro-1,5:2,4-dimethanopentalen-7-yl pivalate
- Test material form:
- other: liquid, may crystalize to white solid
Constituent 1
Constituent 2
impurity 1
- Specific details on test material used for the study:
- SMILES USED AS INPUT FOR THE MODEL
Constituent 1: O=C(C(C)(C)C)OC1CC2C3C(C1C2)CC=C3
Constituent 2: O=C(C(C)(C)C)OC1CC2C3C(C1C2)CC=C3
Results and discussion
Effect concentrationsopen allclose all
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 2.635 mg/L
- Remarks on result:
- other:
- Remarks:
- QSAR prediction for Constituent 1
- Key result
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 2.634 mg/L
- Remarks on result:
- other:
- Remarks:
- QSAR prediction for Constituent 2
- Details on results:
- Pivacyclene is a mixture of two structural isomers, which are double bond positional isomers. It consists of approximately:
55-70% w/w 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-5-yl pivalate (Constituent 1)
30-45 % w/w 3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoinden-6-yl pivalate (Constituent 2)
The stereochemical/isomeric features do not affect the reliability of the prediction. A separate prediction was performed using the SMILES for each constituent. Both gave the same results. This is explained by the fact that both isomers are assigned to the Ester ECOSAR class and have the same log Kow (see QPRF document for further details).
The ECOSAR v1.11 results files are attached (see section "Attached Background Material").
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Remarks:
- The QSAR model is scientifically valid and Pivacyclene falls within its applicability domain (See attached QPRF for details).
- Conclusions:
- The substance, Pivacyclene, was predicted to have a daphnid 48-hr LC50 of 2.635 mg/L.
The QSAR result is considered reliable according to OECD principles. The QSAR model is scientifically valid and Pivacyclene falls within its applicability domain. Furthermore, taking into consideration the information on structural analogues, the predicted Daphnia 48-h LC50 value for Pivacyclene of 2.635 mg/L can be considered conservative and worst-case. Thus the value is suitable for the purpose of classification and labelling and/or 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.