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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 609-737-8 | CAS number: 3967-32-6
- 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
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Report date:
- 2014
Materials and methods
- Principles of method if other than guideline:
- The acute toxicity on Daphnia was estimated by using ACD/Percepta predictor for aquatic toxicity on Water flea (Daphnia magna) and ECOSAR.
- GLP compliance:
- no
Test material
- Reference substance name:
- 2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ol
- EC Number:
- 609-737-8
- Cas Number:
- 3967-32-6
- Molecular formula:
- C21H23NO
- IUPAC Name:
- 2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ol
Constituent 1
Test organisms
- Test organisms (species):
- Daphnia magna
Results and discussion
Effect concentrations
- Dose descriptor:
- LC50
- Effect conc.:
- 3.02 mg/L
- Remarks on result:
- other: Reliable
Any other information on results incl. tables
ACD/Percepta LC50 (mg/L) | ECOSAR LC50 (mg/L) | Consensus prediction LC50 (mg/L) |
7.2 (Borderline reliable) | 0.24 (Reliable) | 3.02 (Reliable) |
ACD/Percepta
ACD/Percepta acute aquatic toxicity on Daphnia is provided with a reliability index (RI) parameter which estimates the reliability of the prediction. The reliability index takes into account the similarity of the tested compound with the training set compounds and the consistency of experimental values for similar compounds. Values greater than 0.75 indicate highly reliable predictions, values in the range 0.5-0.75 indicate moderately reliable predictions, values in the range 0.3-0.5 indicate borderline predictions, while for values lower than 0.3 predictions are considered as NOT reliable.
ACD/Percepta predicted for 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol a LC50 equal to 7.2 mg/L, and the prediction is of borderline reliability being the reliability index equal to 0.37. Together with the prediction, ACD/Percepta displays up to 5 most structurally similar structures from the training set along with their experimental test results for the corresponding compounds. The structural similarity is evaluated by a fragmental approach. The information on the structurally similar compounds in the training set is used to further assess the reliability of the prediction, since it illustrates how the test compound, i.e. 5-(1- methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol, is represented in the training set. The five mostly similar compounds from the training set, exhibit little similarity with respect to 5-(1- methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol (similarity index ranging from 0.27 to 0.55), meaning that the target compound is not well represented in the training set of the model. Thus, the little similarity of the training compounds led to the prediction being of borderline reliability.
ECOSAR ECOSAR predicts the aquatic toxicity of chemicals based on their similarity of structure to chemicals for which the aquatic toxicity has been previously measured. ECOSAR contains a library of class-based QSARs for predicting aquatic toxicity, overlaid with an expert decision tree for selecting the appropriate chemical class. The QSARs in ECOSAR are based on a linear mathematical relationship between the predicted log Kow values and the corresponding log of the measured toxicity values (mmol/L) for a suite of training set chemicals within each class of interest. The reliability of ECOSAR prediction is evaluated in terms of descriptor range (Kow range).
ECOSAR assigned 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol to the class of aliphatic amines and benzyl alcohols. According to a precautionary approach, the predicted LC50 value was selected as the lowest LC50 value (aliphatic amines LC50) among the LC50 values of the two classes. Thus, ECOSAR predicted a LC50 equal to 0.24 mg/L, and the prediction is considered reliable since the target does not exceed the upper logKow value of 5.0 (the consensus logKow value estimated 3.78).
Applicant's summary and conclusion
- Conclusions:
- Acute aquatic toxicity on Daphnia for the target 5-(1-methylpiperidin-4-yl)-5H-dibenzo[a,d][7]annulen-5-ol
was estimated by using two predictors: ACD/Percepta and ECOSAR. The two predictors were employed in
order to apply a consensus approach to enhance the reliability of the prediction. The consensus assessment
was computed as weighted mean between ACD/Percepta and ECOSAR predictions. Since ACD/Percepta
prediction resulted of borderline reliability, it was weighted less (weight = 0.4) than ECOSAR (weight = 0.6)
leading to the consensus acute aquatic toxicity on Daphnia prediction of LC50 equal to 3.02 mg/L.
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.