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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 267-500-0 | CAS number: 67874-72-0
- 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)
Description of key information
The potential for adsorption/desorption is assessed based on read-across from the close structural analogue Verdox (CAS# 20298-69-5) and the log Koc value determined at 3.51 (Koc = 3236 L/kg).
Key value for chemical safety assessment
- Koc at 20 °C:
- 3 236
Additional information
For the close structural analogue Verdox a study performed in accordance with OECD Guideline 121 (HPLC Method) and in complaince with GLP criteria is available. In this study solutions of reference substances with known log Koc values based on soil adsorption data and the test substance were analysed by HPLC using a Hypersil BDS-CN column. The log k’ values of reference substances were plotted against the known log Koc values. The log Koc value for the test substance was calculated by substituting its mean log k’ in the calibration curve. Under the conditions of the test, the Koc of Verdox was determined to be 1300 L/kg (log Koc = 3.12).
Adsorption potential, log Koc, of Coniferan (CAS #67874-72-0) using read across from data available for Verdox (CAS #20298-69-5).
Introduction and hypothesis for the analogue approach
Coniferan is an acetate-ester attached to a cyclohexyl ring with a tert-pentyl -group attached at the ortho-position. For this substance no adsorption/desorption (Koc) information is available. In accordance with Article 13 of REACH, lacking information can be generated whenever possible by means other than experimental testing, i.e. applying alternative methods such as in vitro tests, QSARs, grouping and read-across. For assessing the log Koc of Coniferan the analogue approach is selected because for a closely related analogue, Verdox, experimental log Koc is available, which can be used for read across.
Hypothesis: Coniferan has similar sorption potential as Verdox as the twosubstances are very close structural analogues. There are no indications that sorption to sediment or soil of both substances is triggered by mechanisms other than lipophilicity, such as, for example, ionisation or surface activity. Therefore, the substances’ octanol-water partitioning coefficients (log Kow) are considered to give direct indication of their sorption potential. In view of the somewhat higher log Kow of Coniferan compared to Verdox (due to the extra methyl group), the log Koc will be corrected accordingly.
Available information: No experimental data on the sorption potential are available for the target chemical Coniferan. For the source chemical Verdox data are available from an OECD TG 121 study in compliance with the principles of GLP. In this study the log Koc was determined at 3.12 (Koc value of ca. 1300 L/kg) and it was concluded that the substance has a moderate adsorption potential to sediment/soil.
Target chemical and source chemical
Chemical structures and physico-chemical properties of the target chemical and the source chemical are shown in the data matrix.
Purity / Impurities
Coniferan is a multi-constituent containing two stereo isomers. The purity of Coniferan is close to 100%. In view of Verdox also being a multi-constituent containing two stereo isomers and having a purity close to 100%, there will be no significant impurities relevant for read across.
Analogue approach justification
According to Annex XI section 1.5, read across can be used to replace testing when the similarity can be based on a common backbone and a common functional group.
Structural similarities and differences:Coniferan and Verdox show very close structural resemblance. Both are esters with acommon cyclohexyl acetate backbone.Coniferan has a 2-tert-pentyl group attached where in Verdox this is a tert-butyl group (see data matrix for chemical structures).
Comparing available experimental data to support the read-across:Coniferan has one additional methyl group attached to the tert-butyl group (i.e. tert-pentyl group) which will lead to a slightly higher log Kow value. Due to the otherwise close structural resemblance of the two substances, the octanol-water partitioning coefficients (log Kow) are considered to give direct indication of their potential for adsorption.
Comparing QSAR estimated data using KocWin:Using the log Kow method of KocWin provides log Koc values of 3.57 and 3.30 for Coniferan and Verdox, respectively. Using the MCI method, these values are 2.94 and 2.64, respectively. These values support the use of read across and the use of a conversion factor to correct for the difference in log Kow.
Deriving Log Koc for Coniferan: Based on the difference in experimental log Kow values available for both substances, the following log Koc value for Coniferan can be derived:
Log Koc Coniferan = log Koc Verdox * (log Kow Coniferan/log Kow Verdox) = 3.12 *( 5.4/4.8) = 3.51
Uncertainty of the prediction:There is no remaining uncertainty in view of the close structural resemblance, the similarity in physico-chemical properties and the application of a conversion factor to correct for the higher log Kow due to the extra methyl group of Coniferan.
Data matrix
The relevant information on physico-chemical properties and other environmental fate properties are presented in the Data Matrix below.
Conclusions for Chemical Safety Assessment
The log Koc of 3.51 (Koc = 3236 L/kg) for Coniferan, as derived from read-across from Verdox, is used directly for environmental exposure assessment. It will also be directly used for derivation of PNECs for sediments and soil by means of the equilibrium partitioning method (EPM).
Data matrix for Coniferan and the read across from Verdox
Common names | Coniferan | Verdox |
Chemical name | 2-tert-pentylcyclohexyl acetate | 2-tert-butylcyclohexyl acetate |
Chemical structures | see read across justification document
| see read across justification document |
Target / Source chemical | Target | Source |
CAS No. | 67874-72-0 | 20298-69-5 |
EC No | 267-500-0 (registration in 2018) | 243-718-1 (registered) |
Empirical formula | C13H24O2 | C12H22O2 |
Physico-chemical data |
|
|
Molecular weight | 212.3 | 198.3 |
Physical state | liquid | Liquid at 30°C |
Melting point,oC | -20 | 29.8 |
Boiling point,oC | 252 | 232 |
Vapour pressure, Pa | 4.24 (at 24 °C) | 9.72 (at 23 °C) |
Water solubility, mg/L | 7.6 (at 24 °C) | 10 (at 23 °C) |
log Kow experimental | 5.4 | 4.8 |
log Kow KOWWIN | 4.9 | 4.4 |
Environmental fate data |
|
|
Adsorption-/desorption | Read across from Verdox Log Koc = 3.51 (= 3.12 * 5.4/4.8 (log Kow)) (Koc = 3236 L/kg) | Experimental data: log Koc = 3.12 (Koc = 1300 L/kg) |
Adsorption-/desorption (QSAR (KOCWIN, log Kow method)) | log Koc = 3.57 (Koc = 3762 L/kg) | log Koc = 3.30 (Koc = 2015 L/kg) |
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.