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EC number: 214-478-5 | CAS number: 1132-61-2
- 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:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 5 November - 6 November 2003
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP - guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 003
- Report date:
- 2003
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- yes
- Remarks:
- Not all reference items had purity “for analytical purposes”: Since all reference items gave single peaks in the HPLC runs and no quantitative determinations were demanded,the deviation is assumed to have had no influence on the outcome of the study.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- yes
- Remarks:
- Not all reference items had purity “for analytical purposes”: Since all reference items gave single peaks in the HPLC runs and no quantitative determinations were demanded,the deviation is assumed to have had no influence on the outcome of the study.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-morpholinopropanesulphonic acid
- EC Number:
- 214-478-5
- EC Name:
- 4-morpholinopropanesulphonic acid
- Cas Number:
- 1132-61-2
- Molecular formula:
- C7H15NO4S
- IUPAC Name:
- 3-morpholin-4-ylpropane-1-sulfonic acid
- Test material form:
- solid: particulate/powder
- Remarks:
- migrated information: powder
- Details on test material:
- - Name of test material (as cited in study report) : MOPS High Purity
- Substance type : pure substance
- Physical state : white powder
- Analytical purity : 100,3%
- Purity test date : not stated
- Lot/batch No. : 1190567/006
- Expiration date of the lot/batch : 31 August 2004
- Storage condition of test material : The test item was stored in a closed polyethylene vessel at room temperature .
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- < 2
- Temp.:
- 22 °C
- pH:
- 7.3
- Details on results:
- Variations in the retention times of reference items and test item are very small. Therefore a stable configuration of the HPLC-column can be assumed.
The correlation log K/log Pow is not perfect. This might be due to the differences in the chemical structure of the reference items. Since no suitable reference items (with a structure similar to the structure of the test item and known Pow) were available, this can not be helped.
Because of the log Pow < 0, the HPLC-Method is not applicable.
Calculations of the log Pow (based an the structure of the test item) gave a mean value of - 2.14. Therefore, the Shake flask method is not applicable, either.
Since classification of chemicals due to their log Pow applies to chemicals with high log Pow (> 3,0; representing bioaccumulative potential), a calculation of the log Pow, is sufficient for notification purposes because experimental determination gave a log Pow < 0.
Any other information on results incl. tables
Findings
Data : measured on 5 November 2003
log Pow | RT 1 | RT 2 | RT 3 | RT 4 | RT 5 | RT 6 | |
Thiourea | k.A. | 2 | 2 | 2 | 2 | 2 | 2 |
Aniline | 0,9 | 2,84 | 2,84 | 2,84 | 2,84 | 2,84 | 2,84 |
Phenole | 1,5 | 3,17 | 3,18 | 3,18 | 3,17 | 3,17 | 3,17 |
Nitrobenzene | 1,9 | 4,64 | 4,64 | 4,64 | 4,64 | 4,64 | 4,64 |
Benzene | 2,1 | 6,71 | 6,71 | 6,71 | 6,71 | 6,71 | 6,71 |
Trichloroethene | 2,4 | 9,4 | 9,4 | 9,41 | 9,42 | 9,41 | 9,42 |
Toluene | 2,7 | 10,71 | 10,71 | 10,71 | 10,72 | 10,71 | 10,71 |
Styrene | 2,95 | 11,86 | 11,86 | 11,86 | 11,87 | 11,86 | 11,86 |
Calculations
log Pow | RT mean | sd | k | log(k) | |
Thiourea | k.A. | 2,000 | 0,000 | 0 | |
Aniline | 0,9 | 2,840 | 0,000 | 0,42 | -0,377 |
Phenole | 1,5 | 3,173 | 0,005 | 0,58667 | -0,232 |
Nitrobenzene | 1,9 | 4,640 | 0,000 | 1,32 | 0,1206 |
Benzene | 2,1 | 6,710 | 0,000 | 2,355 | 0,372 |
Trichloroethene | 2,4 | 9,410 | 0,009 | 3,705 | 0,5688 |
Toluene | 2,7 | 10,712 | 0,004 | 4,35583 | 0,6391 |
Styrene | 2,95 | 11,862 | 0,004 | 4,93083 | 0,6929 |
Results :
Dead time is 1,642 ± 0,000 minutes, with RSD 0,0%.
The RSD of the retention times of the reference items lay all below 0,5 %.
Equation of the regression : log(k) = 0,59055 * logPOW – 0,96407 with a correlation of r2 = 0,9476.
Parameter | Value |
slope | 0,59055 |
intercept | -0,96407 |
Test Item MOPS High Purity
RT | k | log(k) | log Pow | |
measurement 1 | 1,642 | -0,179 | -- | < 0 |
measurement 2 | 1,642 | -0,179 | -- | < 0 |
measurement 3 | ||||
mean | 1,642 | < 0 | ||
standard deviation | 0,000 |
Calculation of logPow from Experimental Value
logPOW is calculated from the capacity factor as follows:
logPOW = (log(k) + 0,96407) / 0,59055
Log POW of the test item MOPS High Purity is < 0
Calculation of logPow from Structural Formula
Calculations of the logPow (based on the stucture of the test item) gave -1,69 from "IA LogP" and -2,58 from KowWIN (SYRRES) , mean -2,14 . Therefore , the shake flask method is not applicable , either. Both methods use fragment coefficients for the calculation .
Applicant's summary and conclusion
- Conclusions:
- The study report describes a reliable GLP guideline study for the determination of the partition coefficient (octanol-water) of the test substance. The GLP status is confirmed with a certificate, the test was performed according to OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) and EU Method A.8 (Partition Coefficient) with the deviation from the guideline, that not all reference items had purity “for analytical purposes”: Since all reference items gave single peaks in the HPLC runs and no quantitative determinations were demanded, the deviation is assumed to have had no influence on the outcome of the study.
log Pow of MOPS High Purity can be stated as < 2,0. - Executive summary:
The study report describes a reliable GLP guideline study for the determination of the partition coefficient (octanol-water) of the test substance. The GLP status is confirmed with a certificate, the test was performed according to OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method) and EU Method A.8 (Partition Coefficient) with the deviation from the guideline, that not all reference items had purity “for analytical purposes”: Since all reference items gave single peaks in the HPLC runs and no quantitative determinations were demanded, the deviation is assumed to have had no influence on the outcome of the study. The study was performed using a HPLC with a C18 column. Eight reference items with different retention times were used to produce a calibration curve, since retention time on hydrophobic columns and Pow are correlated. The reference items were chosen an behalf of the calculated log Pow provided by the sponsor. First, a solution of the reference items was analysed three times with HPLC, then a solution of the test item (two times) and finally three more times the solution with the references. For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference item. A calibration function was determined using the literature values for Pow of the references items in the six determinations (Log K versus Log Pow, linear fit). The chromatogram of the test item gave one peak (RT = 1.642 min). With the help of the calibration, the Log Pow could be determined as < 0 . The test item MOPS High Purity has a log Pow of < 0. Therefore, the HPLC method is not applicable. Calculation of the log Pow gave a value of -2,14; thus the Shake Flask Method is not applicable, either.
log Pow of MOPS High Purity can be stated as < 2,0.
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