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EC number: 807-422-1 | CAS number: 66918-01-2
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2015-06-25
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- The REACH Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals mentioned the EPI (estimation program interface) Suite program to estimate the log Kow. The model used is the KOWWIN model (Version 1.68) developed by the US-EPA.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
Test guideline
- Guideline:
- other: KOWWIN model (QSAR) and REACH Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The octanol-water partition coefficient (Kow) is a partition coefficient of a molecule between the two immiscible phases of a two phase system composed of n-octanol and water. This physico-chimical property is a measure of the hydrophily or the lipophily of a molecule and allows one to evaluate its
flow through biological membranes. As measured values of octanol-water partition coefficient are varying from 10-4 to over 108, the logarithm (log Kow) is commonly used to express its value. The KOWWIN model used here allows the prediction of octanol-water partition coefficient from the method of fragments contribution in which a structure is divided in fragments (atoms or functional groups) and the values linked to each group are added. Constants have been determined for each fragment on the basis of multiple regression established from 2447 values of log Kow measured. 10 946 compounds have been considered for the model validation. - GLP compliance:
- no
- Type of method:
- other: log Kow (QSAR estimation)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 1,4-bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate
- EC Number:
- 807-422-1
- Cas Number:
- 66918-01-2
- Molecular formula:
- C40H78O5
- IUPAC Name:
- 1,4-bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-hydroxybutanedioate
- Reference substance name:
- Bis[2- (4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] malate
- IUPAC Name:
- Bis[2- (4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] malate
- Reference substance name:
- C(=O)(C(O)CC(=O)OCC(C(C)CC(C)(C)C)CCC(C)CC(C)(C)C)OCC(C(C)CC(C)(C)C)CCC(C)CC(C)(C)C
- IUPAC Name:
- C(=O)(C(O)CC(=O)OCC(C(C)CC(C)(C)C)CCC(C)CC(C)(C)C)OCC(C(C)CC(C)(C)C)CCC(C)CC(C)(C)C
Constituent 1
Constituent 2
Constituent 3
Study design
- Analytical method:
- other: QSAR model (estimated log Kow)
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- ca. 14.68
- Remarks on result:
- other: Very lipophilic substance
- Details on results:
- The log Kow estimated value of 14,68 for the Bis[2-(4,4-dimethylpentan-2-yl)- 5,7,7-trimethyloctyl] malate substance is thus outside this applicability domain of KOWWIN v1.68. model. However, with a forecast value as high, any experimental method would allow to determine
precisely the log Kow value. Indeed, existing experimental methods allow to measure log Kow values varying to a maximum extent of 8.2 (OECD, Guidelines 123, 2006). Thus, it is not recommended to carry out experimental test on the basis of this modelisation results.
Any other information on results incl. tables
KOWWIN modelisation results for the Bis[2-(4,4-dimethylpentan-2-yl)-5,7,7- trimethyloctyl] malate substance
Estimation QSAR | Conclusion |
Log Kow=14.68 | Very lipophilic substance |
Applicant's summary and conclusion
- Conclusions:
- The KOWWIN model (QSAR) predicts a logarithm of the n-octanol/.water partition coefficient, log Kow of 14,68 indicating that the Bis[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] substance would have few tendency to bioaccumulate itself (log Kow > 10).
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