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Diss Factsheets
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EC number: 223-927-4 | CAS number: 4124-42-9
- 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
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE EpiSuite version 4.1
2. MODEL (incl. version number) KOWWIN Version 1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: Cc1ccc(cc1)S(=O)(ON(H)(H)(H))=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
To estimate log P, KOWWIN 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
Log P estimates made from atom/fragment values alone can be improved by inclusion of substructures larger or more complex than "atoms". Correction factors were added to the AFC method. The term "correction factor" is derived from the differences between the log P estimates from atoms alone and the measured log P values. The correction factors have two main groupings: factors involving aromatic ring substituent positions and, miscellaneous factors. Tthe correction factors are values for various steric interactions, hydrogen-bondings, and effects from polar functional substructures. Individual correction factors were selected through correlating the differences (between log P estimates from atom/fragments alone and measured log P values) with common substructures.
Two separate regression analyses were performed. The first regression related log P to atom/fragments of compounds that do not require correction factors (i.e., compounds estimated adequately by fragments alone). The general regression equation has the following form:
log P = Σ(fini ) + b (Equation 1)
where Σ (fini ) 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 b is the linear equation constant. This initial regression used 1120 compounds of the 2447 compounds in the total training dataset.
The correction factors were then derived from a multiple linear regression that correlated differences between the experimental (expl) log P and the log P estimated by Equation 1 above with the correction factor descriptors. This regression did not utilize an additional equation constant. The equation for the second regression is:
lop P (expl) - log P (eq 1) = Σ(cjnj ) (Equation 1)
where S(cjnj ) is the summation of cj (the coefficient for each correction factor) times nj (the number of times the correction factor occurs (or is applied) in the molecule).
Results of the two successive multiple regressions (first for atom/fragments and second for correction factors) yield the following general equation for estimating log P of any organic compound:
log P = Σ(fini ) + Σ(cjnj ) + 0.229 (Equation 3)
(num = 2447, r² = 0.982, std dev = 0.217, mean error = 0.159)
Appendix D lists KOWWIN atom/fragment and correction factor descriptors with corresponding coefficient values. Appendix D also includes the number of compounds in the training and validation datasets containing each descriptor and the maximum number of instances that each descriptor occurs in any single compound.
5. APPLICABILITY DOMAIN
The model has no domain, however the substance falls within the fragments included in the training set.
6. ADEQUACY OF THE RESULT
Further evaluation is not required for risk assessment purposes. The test material is non-hazardous.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)
- Deviations:
- not applicable
- Principles of method if other than guideline:
- The partition coefficient was determined using the constant fragment methodology via the KOWWIN Version 1.68 model (EPIWEB Version 4.1) produced by the U.S. Environmental Protection Agency (EPA) included in the OECD QSAR Toolbox Version 4.2.
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Ammonium toluene-4-sulphonate
- EC Number:
- 223-927-4
- EC Name:
- Ammonium toluene-4-sulphonate
- Cas Number:
- 4124-42-9
- Molecular formula:
- C7H8O3S.H3N
- IUPAC Name:
- ammonium 4-methylbenzenesulfonate
Constituent 1
- Specific details on test material used for the study:
- SMILES:
Cc1ccc(cc1)S(=O)(ON(H)(H)(H))=O
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- -0.67
- Remarks on result:
- other: Temperature and pH not available in calculation. Assumed to be environmentally relevant conditions.
Any other information on results incl. tables
Table 1: Estimation of Log Kow (Fragments)
Type |
Number |
Log Kow Fragment Description |
Coefficient |
Value |
Fragment |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Fragment |
6 |
Aromatic carbon |
0.2940 |
1.7640 |
Fragment |
1 |
-SO2-O [sulfonate, aromatic attach] |
-0.3650 |
-0.3650 |
Fragment |
1 |
>N<[+5 valence; single bonds; H attach] |
-4.6000 |
-4.6000 |
Fragment |
1 |
{-O- or -S-} to nitrogen (+5 valence) |
1.7500** |
1.7500 |
Constant |
|
Equation Constant |
0.2290 |
|
** Estimated coefficient used.
Molecular weight: 188.22
Log Kow -0.6747
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of the substance was predicted to be log Kow -0.67.
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