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Diss Factsheets
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EC number: 947-847-0 | 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Values estimated with the Endpoint estimater in QSAR Toolbox.
- Justification for type of information:
- EPIWIN: Water Solubility from Kow (WSKOW v1.42)
1. SOFTWARE
2. MODEL (incl. version number)
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: CCCCCCCCCCCCCCOC(=O)C(C)O
- Other identifiers: CAS number: 1323-03-1, EC number: 215-350-1, Chemical name: Tetradecyl lactate, Structural formula: C17H34O3, InChI: InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:
5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):
6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Based on QSAR estimations, tetradecyllactate appears to be slightly soluble, i.e. between 0.1 and 1mg/L. - Principles of method if other than guideline:
- Calculation of Water Solubility based on the Kow .
- GLP compliance:
- no
- Type of method:
- other: WSKOW v1.42
- Water solubility:
- 0.633 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Based on QSAR estimations, tetradecyllactate appears to be slightly soluble, i.e. between 0.1 and 1mg/L. - Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Values estimated with the Endpoint estimater in QSAR Toolbox and data from SIDS.
- Justification for type of information:
- EPIWIN: Water Solubility from Kow (WSKOW v1.42)
- Principles of method if other than guideline:
- Calculation of Water Solubility based on the Kow .
- GLP compliance:
- no
- Type of method:
- other: WSKOW v1.42
- Water solubility:
- >= 0.2 - <= 0.6 mg/L
- Conc. based on:
- other: main constituents
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: This range is based on the various water solubility values for the different constituents.
- Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Based on QSAR estimations the main components in Reaction products of tetradecan-1-ol and L-(+)-lactic acid appear to be slightly soluble, i.e. between 0.2 and 0.6 mg/L.
Referenceopen allclose all
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 0.6326 mg/L
SMILES : O=C(OCCCCCCCCCCCCCC)C(O)C
Cas : 1323-03-1
MOL FOR: C17 H34 O3
MOL WT : 286.46
-------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 5.71
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.71
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
Alcohol, aliphatic 0.510
Log Water Solubility (in moles/L) : -5.656
Water Solubility at 25 deg C (mg/L): 0.6326
---------------------------------------------
Water solubility values for the various constiuents in the product:
Alkylester of lactate/Alcohol |
Estimated |
From database/SIDS |
|
C3O2-C14 |
0.63 |
mg/L* |
- |
OH-C14 |
0.60 |
mg/L* |
0.191 mg/L |
*See below
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 0.6326 mg/L
SMILES : O=C(OCCCCCCCCCCCCCC)C(O)C
Cas : 1323-03-1
MOL FOR: C17 H34 O3
MOL WT : 286.46
-------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 5.71
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 5.71
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
Alcohol, aliphatic 0.510
Log Water Solubility (in moles/L) : -5.656
Water Solubility at 25 deg C (mg/L): 0.6326
---------------------------------------------
Description of key information
Based on QSAR estimations the main components in Reaction products of tetradecan-1-ol and L-(+)-lactic acid appear to be slightly soluble, i.e. between 0.2 and 0.6 mg/L. The key values relates to the highest value corresponding with the estimated water solubility of tertadecyllactate.
Key value for chemical safety assessment
- Water solubility:
- 0.6 mg/L
- at the temperature of:
- 25 °C
Additional information
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.
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