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Diss Factsheets
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EC number: 268-871-1 | CAS number: 68153-22-0
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE
EPISuite 4.11
2. MODEL (incl. version number)
WATERNT 1.01
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The estimation methodology of the WATERNT Program (estimation of water solubility by fragments) was initially described in a document prepared for the US EPA (Meylan, 1995). This document (and the training and validation data sets) can be downloaded from the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm
Data Sets
The current fragment constants were developed almost entirely from a sub-set of the 1450 compound database used to train the WSKOWWIN program (see the WSKOWWIN Help file).
Methodology
WATERNT uses a "fragment constant" methodology to predict water solubility. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient ... see the Meylan and Howard (1995) journal article and the KOWWIN Help file for a more complete description of KOWWIN’s methodology).
To estimate water solubility, WATERNT initially separates a molecule into distinct atom/fragments. In general, each non-hydrogen atom (e.g. carbon, nitrogen, oxygen, sulfur, etc.) in a structure is a "core" for a fragment; the exact fragment is determined by what is connected to the atom. Several functional groups are treated as core "atoms"; these include carbonyl (C=O), thiocarbonyl (C=S), nitro (-NO2), nitrate (ONO2), cyano (-C/N), and isothiocyanate (-N=C=S). Connections to each core "atom" are either general or specific; specific connections take precedence over general connections. For example, aromatic carbon, aromatic oxygen and aromatic sulfur atoms have nothing but general connections; i.e., the fragment is the same no matter what is connected to the atom. In contrast, there are 5 aromatic nitrogen fragments: (a) in a five-member ring, (b) in a six-member ring, (c) if the nitrogen is an oxide-type {i.e. pyridine oxide}, (d) if the nitrogen has a fused ring location {i.e. indolizine}, and (e) if the nitrogen has a +5 valence {i.e. N-methyl pyridinium iodide}; since the oxide-type is most specific, it takes precedence over the other four. The aliphatic carbon atom is another example; it does not matter what is connected to -CH3, -CH2-, or -CH< , the fragment is the same; however, an aliphatic carbon with no hydrogens has two possible fragments: (a) if there are four single bonds with 3 or more carbon connections and (b) any other not meeting the first criteria.
It became apparent, for various types of structures, that water solubility estimates made from atom/fragment values alone could or needed to be improved by inclusion of substructures larger or more complex than "atoms"; hence, correction factors were added to the AFC method. The term "correction factor" is appropriate because their values are derived from the differences between the water solubility estimates from atoms alone and the measured water solubility values. The correction factors have two main groupings: first, factors involving aromatic ring substituent positions and second, miscellaneous factors. In general, the correction factors are values for various steric interactions, hydrogen-bondings, and effects from polar functional substructures. Individual correction factors were selected through a tedious process of correlating the differences (between solubility estimates from atom/fragments alone and measured solubility values) with common substructures.
Results of two successive multiple regressions (first for atom/fragments and second for correction factors) yield the following general equation for estimating water solubility of any organic compound:
log WatSol (moles/L) = Σ(fi * ni) + Σ(cj * nj) + 0.24922
(n = 1128, correlation coef (r2) = 0.940, standard deviation = 0.537, avg deviation = 0.355)
where Σ(fi * ni) is the summation of fi (the coefficient for each atom/fragment) times ni (the number of times the atom/fragment occurs in the structure) and Σ(cj * nj) is the summation of cj (the coefficient for each correction factor) times nj (the number of times the correction factor is applied in the molecule).
Appendix D lists (for each fragment and correction factor) the coefficient value, the number of compounds in the training set containing the fragment or correction factor and the maximum number of instances of that fragment in any of the 1128 training set compounds (the minimum number of instances is of course zero, since not all compounds had every fragment).
See the Estimation Accuracy & Domain section for additional information concerning accuracy and domain. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- - Software tool(s) used including version:
EPISuite 4.11
- Model(s) used: WaterNT 1.01 - GLP compliance:
- no
- Type of method:
- other: calculation
- Key result
- Water solubility:
- 0.453 µg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: pH not mentioned
Reference
SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
CHEM : Paraffin waxes and Hydrocarbon waxes, oxidized
MOL FOR: C30 H60 O2
MOL WT : 452.81
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213
Frag | 28 | -CH2- [aliphatic carbon] |-0.5370 |-15.0365
Frag | 1 | -COOH [acid, aliphatic attach] | 1.1808 | 1.1808
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE | | Minimum Solubility (log S = -12.00) Applied! |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =4.5281e-007
Description of key information
Calculation
Key value for chemical safety assessment
- Water solubility:
- 0.453 µg/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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