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EC number: - | 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018-05-04
- 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:
- The substance is an UVCB substance, having O,O bis(2-ethylhexyl) hydrogen dithiophosphate (CAS 5810-88-8, EC 227-376-0) as main constituent. Hence, the substance consist mainly of three constituents, i.e. three O,O-Di-C1-14-alkyl hydrogen dithiophosphates having either the C12-, C13-, or C14-tert-alkylamine as counterion. The main structures are present as two independent ions in contact with water, i.e. the Amines, C12-14-tert-alkyl and the O,O-di-C1-14-alkyl hydrogen phosphorodithioate part. Hence the substance will be assessed based on the SMILES codes of the two independent ions, i.e. O,O-di-C1-14-alkyl hydrogen phosphorodithioate and representatively the C13-amine.
1. SOFTWARE
EPIWIN software by US-EPA
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES
CCCCCCCCCCC(C)(C)[N+] (C13 cation)
CCCCC(CC)COP(OCC(CC)CCCC)(=S)[S-] (anion)
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: log Koc – soil adsorption coefficient of organic compounds
- Unambiguous algorithm: log Koc = 0.5213 MCI + 0.60 + ΣPfN
MCI – molecular connectivity index, ΣPfN - summation of the products of all applicable correction factor coefficients available in the data set multiplied by the number of times (N) that factor is counted for the structure.
- Defined domain of applicability: Currently, there is no universally accepted definition of model domain. The training set of the model contains diverse molecules, so that the fragment library is abundant. It is however possible that a compound has functional groups or other structural features that are not represented in the training set and for which no fragment coefficients were developed. Additionally, there can be more instances of a given fragment than the maximum for all training set compounds. These points should be taken into consideration while interpreting test results.
Molecular weight limits of the training set: 32 - 665 g/mol
Log Kow limits: -2.11-9.10
- Appropriate measures of goodness-of-fit and robustness and predictivity: for the statistics, training data set has been split up into two subsets: the one containing non-polar substances with no fragments subjected to corrections (i.e. those with ΣPfN = 0) and the one containing the remaining ones. For the non-polar set: N = 69 compounds, correlation coefficient R2 = 0.967, standard deviation sd = 0.247 and average deviation ad = 0.199. For the second set: N = 447 compounds, correlation coefficient R2 = 0.9, standard deviation sd = 0.34 and average deviation ad = 0.273. For the external validation data set: N = 158 compounds, correlation coefficient R2 = 0.85, standard deviation sd = 0.583 and average deviation ad = 0.459. For the 516 compounds in the training set, 93% are within 0.6 log units and 100% within 1 log unit.
- Mechanistic interpretation: The methodology and relationship between the first order molecular connectivity index (MCI) and adsorption coefficient is outlined in the reference paper: Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992). MCI was initially successfully used to predict soil sorption coefficients for non-polar organics, and the developed new estimation method based on MCI and series of statistically derived fragment contribution factors made it useful also for the polar ones.
5. APPLICABILITY DOMAIN
Molecular weight of 172.33 g/mol (C12), 186.36 g/mol (C13), 200.38 g/mol (C14) (Amines, C12-14-tert-alkyl) resp. 353.54 g/mol (O,O-Di-C1-14-alkyl hydrogen phosphorodithioate) in molecular weight limits of the training set: 32 - 665 g/mol; log Kow of 2.43 (Amines, C12-14-tert-alkyl) resp. 4.80 (O,O-Di-C1-14-alkyl hydrogen phosphorodithioate) (experimental values) in log Kow limits: -2.11-9.10; applicability domain fulfilled
6. ADEQUACY OF THE RESULT
The organic substance Amines, C12-14-tert-alkyl, reaction products with O,O-di-C1-14-alkyl hydrogen phosphorodithioate, i.e. its single constituents O,O-Di-C1-14-alkyl hydrogen phosphorodithioate and Amines, C12-14-tert-alkyl lie within the applicability domain with regard to their molecular weights and logPow values; the results seem reasonable and it is considered as adequate and acceptable to use this result for risk assessment purposes. - Guideline:
- other: REACH guidance on QSARs Chapter R.6
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Meylan, W., P.H. Howard and R.S. Boethling, "Molecular Topology/Fragment Contribution Method for Predicting Soil Sorption Coefficients", Environ. Sci. Technol. 26: 1560-7 (1992).
- GLP compliance:
- no
- Type of method:
- other: calculation method
- Media:
- soil
- Type:
- Koc
- Value:
- 176.8 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Koc Estimate from Log Kow
- Remarks:
- C13 Amine
- Type:
- log Koc
- Value:
- 2.247 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Koc Estimate from Log Kow
- Remarks:
- C13 Amine
- Key result
- Type:
- Koc
- Value:
- 3 079 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: Koc Estimate from Log Kow
- Remarks:
- O,O-di-C1-14-alkyl hydrogen phosphorodithioate
- Type:
- log Koc
- Value:
- 3.488 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: Koc Estimate from Log Kow
- Remarks:
- O,O-di-C1-14-alkyl hydrogen phosphorodithioate
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The study report describes a scientifically accepted calculation method for the soil adsorption coefficient using the US-EPA software KOCWIN v2.00. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. The result is adequate for the regulatory purpose.
- Executive summary:
Absorption coefficient was estimated via US-EPA software KOCWIN v2.00 to Koc = 176.8 L/kg; log Koc = 2.2474 (Amines, C13-tert-alkyl) resp. Koc = 3079 L/kg; log Koc = 3.4884 (O,O-Di-C1-14-alkyl hydrogen phosphorodithioate).
Reference
Description of key information
Absorption coefficient was estimated via US-EPA software KOCWIN v2.00 to Koc = 176.8 L/kg; log Koc = 2.2474 (Amines, C13-tert-alkyl) resp. Koc = 3079 L/kg; log Koc = 3.4884 (O,O-Di-C1-14-alkyl hydrogen phosphorodithioate).
Key value for chemical safety assessment
- Koc at 20 °C:
- 3 079
Additional information
Most critical value was chosen for further assessment.
[LogKoc: 3.49]
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