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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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1999-04-13 to 1999-06-14
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- not specified
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Deviations:
- not specified
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Remarks:
- HPLC method along with Rekker Calculation method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 6.2
- Remarks on result:
- other: Test carried out at room temperature.
- Details on results:
- Rekker Calculation Method: for each component, the logarithm of the partition coefficient (n-octanol/water), log Pow was calculated using the Rekker calculation method and the results are presented in Table 1.
HPLC Method: One large peak, one medium peak, and several smaller peaks were observed and retention times are presented in Table 2. It was assumed that the large peak derives from the major component (~80% - Phosphoric acid, C12 alkyl diphenyl ester). Because the calculation method showed that the other four esters in the test material had higher Log Pow values, the small peak at 1.5 minutes probably derived from an impurity rather than from one of the esters. Under the test conditions, the retention time of the reference material 2,4-DDT was 2.6 minutes. Therefore, it was concluded that the parition coefficients of the five organic esters in Santicizer® 2148 Plasticizer were >1.6 x 10^6 (Log Pow >6.2). - Conclusions:
- Based on the results of the calculation method and the HPLC method, the parition coefficients (n-octanol/water) of the five organic esters in Santicizer® 2148 Plasticizer were determined to be >1.6 x 10^6 (Log Pow >6.2).
- Executive summary:
A key Guideline OECD 117 study was conducted to determine the partition coefficient (n-octanol/water) of the test material Santicizer ® 2148 Plasticizer.
The test material is a mixture of five organic esters prepared from phosphoric acid. For preliminary estimation, Log Pow values were calculated from the structural formulas of the major components of the test material and the HPLC method was performed to confirm the results of the calculation method.
From the structural formula of each of these components, the logarithm of the partition coefficient (n-octanol/water), log Pow was calculated using the Rekker calculation method(Log Pow = Ʃ ai fi + Ʃ (interaction terms)) where ai = number at which a given fragment is present in the molecule and fi = log pow increment of the fragment.
In the HPLC method, a high performance liquid chromatograph with a spectrometric detector set to read the absorbances at 210 nm was used. The stationary phase was bonded silica C18 while the mobile phase was 95/5 (v/v) acetonitrile/water. A 0.012 g/L reference solution of 2,4-DDT (log Pow = 6.2) and a 1.6 g/L test solution of Santicizer 2148 Plasticizer were prepared in methanol. The solutions were injected in the HPLC system in the following sequence: methanol, the test solution, the reference solution, and methanol. The resultant chromatograms were recorded for 60 minutes. The test was performed at room temperature.
Using the Rekker calculation method, the partion coefficient of the components were determined to be Phosphoric acid, C12 alkyl diphenyl ester (~80% - Log Pow: 7.4, Pow: 2.5 x 107); Phosphoric acid, C14 alkyl diphenyl ester (~10% - Log Pow: 8.3, Pow: 2.0 x 108); Phosphoric acid, C16 alkyl diphenyl ester (~1% - Log Pow: 9.2, Pow: 1.6 x 109); Phosphoric acid, di-C12 alkyl phenyl ester (~7% - Log Pow: 10.9, Pow: 7.9 x 1010); and Phosphoric acid, C12 alkyl C14 alkyl phenyl ester (~2% - Log Pow: 11.8, Pow: 6.3 x 1011).
In the HPLC method, one large peak, one medium peak, and several smaller peaks were observed and retention times were determined to be: Large Peak (4.9 minutes); Medium Peak (7.9 minutes); Small Peak 1 (1.5 minutes), and Small Peaks 2 to 7 (4.1 to 37.9 minutes). It was assumed that the large peak derives from the major component (~80% - Phosphoric acid, C12 alkyl diphenyl ester). Because the calculation method showed that the other four esters in the test material had higher Log Pow values, the small peak at 1.5 minutes probably derived from an impurity rather than from one of the esters. Under the test conditions, the retention time of the reference material 2,4-DDT was 2.6 minutes.
Based on the results of the calculation method and the HPLC method, the parition coefficients (n-octanol/water) of the five organic esters in Santicizer® 2148 Plasticizer were determined to be >1.6 x 106 (Log Pow >6.2).
Reference
Table 1. Rekker Calculation Method: Pow’s and Log Pow’s |
||
Component |
Log Pow |
Pow |
Phosphoric acid, C12 alkyl diphenyl ester (~80%) |
7.4 |
2.5 x 107 |
Phosphoric acid, C14 alkyl diphenyl ester (~10%) |
8.3 |
2.0 x 108 |
Phosphoric acid, C16 alkyl diphenyl ester (~1%) |
9.2 |
1.6 x 109 |
Phosphoric acid, di-C12 alkyl phenyl ester (~7%) |
10.9 |
7.9 x 1010 |
Phosphoric acid, C12 alkyl C14 alkyl phenyl ester (~2%) |
11.8 |
6.3 x 1011 |
Table 2. HPLC Method: Retention Times |
|
Peak |
Retention Time (minutes) |
Large Peak |
4.9 |
Medium Peak |
7.9 |
Small Peak 1 |
1.5 |
Small Peaks 2 to 7 |
4.1 to 37.9 |
Description of key information
Based on the results of a calculation method and a HPLC method, the parition coefficients (n-octanol/water) of the five organic esters in Santicizer® 2148 Plasticizer were determined to be >1.6 x 106 (Log Pow >6.2) at room temperature.
Key value for chemical safety assessment
Additional information
A key Guideline OECD 117 study was conducted to determine the partition coefficient (n-octanol/water) of the test material Santicizer®2148 Plasticizer (NOTOX B.V., 1999e).
The test material is a mixture of five organic esters prepared from phosphoric acid. For preliminary estimation, Log Powvalues were calculated from the structural formulas of the major components of the test material and the HPLC method was performed to confirm the results of the calculation method.
From the structural formula of each of these components, the logarithm of the partition coefficient (n-octanol/water), log Pow was calculated using the Rekker calculation method (Log Pow = Ʃ ai fi + Ʃ (interaction terms)) where ai = number at which a given fragment is present in the molecule and fi = log pow increment of the fragment.
In the HPLC method, a high performance liquid chromatograph with a spectrometric detector set to read the absorbances at 210 nm was used. The stationary phase was bonded silica C18 while the mobile phase was 95/5 (v/v) acetonitrile/water. A 0.012 g/L reference solution of 2,4-DDT (log Pow = 6.2) and a 1.6 g/L test solution of Santicizer 2148 Plasticizer were prepared in methanol. The solutions were injected in the HPLC system in the following sequence: methanol, the test solution, the reference solution, and methanol. The resultant chromatograms were recorded for 60 minutes. The test was performed at room temperature.
Using the Rekker calculation method, the partion coefficient of the components were determined to be Phosphoric acid, C12 alkyl diphenyl ester (~80% - Log Pow: 7.4, Pow: 2.5 x 107); Phosphoric acid, C14 alkyl diphenyl ester (~10% - Log Pow: 8.3, Pow: 2.0 x 108); Phosphoric acid, C16 alkyl diphenyl ester (~1% - Log Pow: 9.2, Pow: 1.6 x 109); Phosphoric acid, di-C12 alkyl phenyl ester (~7% - Log Pow: 10.9, Pow: 7.9 x 1010); and Phosphoric acid, C12 alkyl C14 alkyl phenyl ester (~2% - Log Pow: 11.8, Pow: 6.3 x 1011).
In the HPLC method, one large peak, one medium peak, and several smaller peaks were observed and retention times were determined to be: Large Peak (4.9 minutes); Medium Peak (7.9 minutes); Small Peak 1 (1.5 minutes), and Small Peaks 2 to 7 (4.1 to 37.9 minutes). It was assumed that the large peak derives from the major component (~80% - Phosphoric acid, C12 alkyl diphenyl ester). Because the calculation method showed that the other four esters in the test material had higher Log Pow values, the small peak at 1.5 minutes probably derived from an impurity rather than from one of the esters. Under the test conditions, the retention time of the reference material 2,4-DDT was 2.6 minutes.
Based on the results of the calculation method and the HPLC method, the parition coefficients (n-octanol/water) of the five organic esters in Santicizer® 2148 Plasticizer were determined to be >1.6 x 106 (Log Pow>6.2).
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