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EC number: 230-989-6 | CAS number: 7394-38-9
- 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
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 23 June - 01 July 2017
- 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)
- Version / remarks:
- 2004
- Deviations:
- yes
- Remarks:
- According to TG OECD 117, log Pow values between 0 and 6 can be determined. Based on results of preliminary test, log Pow values are below this range. Therefore, the log Pow values were extrapolated based on the data obtained in this study.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- Regulation (EC) No 440/2008
- Deviations:
- yes
- Remarks:
- According to TG OECD 117, log Pow values between 0 and 6 can be determined. Based on results of preliminary test, log Pow values are below this range. Therefore, the log Pow values were extrapolated based on the data obtained in this study.
- Principles of method if other than guideline:
- According to TG OECD 117, log Pow values between 0 and 6 can be determined. The ones determined for the two main test item components (p-Nitrobenzoic acid, compound with 2,2',2''-nitrilotriethanol (1:1)) are both below this range.
This was known from the non-GLP preliminary test. Therefore, the log Pow values for the two main test item components were extrapolated based on the data obtained in this study. - GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.28
- pH:
- 7
- Remarks on result:
- other: extrapolated value of p-Nitrobenzoic acid calculated as the mean of two determinations
- Key result
- Type:
- log Pow
- Partition coefficient:
- <= -1.08
- pH:
- 7
- Remarks on result:
- other: extrapolated value of 2,2’,2’’-Nitrilotriethanol calculated as the mean of two determinations
- Details on results:
- Calculation method:
Using the SMILES code, the log Pow values for the two main test item components were given as 1.89 for p-Nitrobenzoic acid and -1.00 for 2,2',2''-Nitrilotriethanol (exper. database match; Hansch C. et al., (1995); EPI Suite™ v4.11).
HPLC method:
The dead time was determined to be 1.45 min.
The log Pow value for the test item component n-Nitrobenzoic acid was extrapolated to be -0.28 (95% confidence limits: -0.43 to -0.13) in the single injection run and -0.29 (95% confidence limits: -0.44 to -0.14) in the mixed injection run.
The determinations are valid since the values of log POW derived from these two repeated measurements fall within ±0.1 log units.
The log POW value for the test item component 2,2’,2’’-Nitrilotriethanol was extrapolated as well. As its retention time was slightly shorter than the one for Thiourea, which was used as dead time marker, an extrapolation based on the regression data obtained by the injection of reference items was not possible. Instead, the log Pow of 2,2’,2’’-Nitrilotriethanol can be given as less than or equal to the one of Thiourea corresponding to <= -1.08 (exper. database match; Govers H. et al., (1986); EPI Suite v4.11).
Consequently, the extrapolated log Pow value of p-Nitrobenzoic acid calculated as the mean of both determinations, is -0.28 (95% confidence limits: -0.13 to -0.44) and the extrapolated log Pow of 2,2’,2’’-Nitrilotriethanol is <= -1.08, both at a pH of 7.0. - Conclusions:
- The HPLC method was applied for the determination of the log Pow of p-Nitrobenzoic acid, compound with 2,2',2''-nitrilotri-ethanol (1:1) (CAS no. 7394-38-9). The extrapolated log Pow value of p-Nitrobenzoic acid calculated as the mean of two determinations, is -0.28 (95% confidence limits: -0.13 to -0.44) and the extrapolated log Pow of 2,2’,2’’-Nitrilotriethanol is <= -1.08, both at a pH of 7.0.
- Executive summary:
The log Pow values of the two main components of the test item “p-Nitrobenzoic acid, compound with 2,2',2''-nitrilotriethanol (1:1)” (CAS no. 7394-38-9) were determined according to TG OECD 117. These determinations are based upon a regression analysis of the log Pow values of reference items against their respective retention times as determined by HPLC analysis. The log Pow values were determined at the environmentally relevant pH of 7.0.
The following reference items were used: Caffeine, 4 -Acetylpyridine, Aniline, Acetophenone, Nitrobenzene, Anisole and Chlorobenzene. The dead time of the HPLC system was determined with Thiourea.
This set of reference items yielded a calibration with log Pow values ranging from -0.07 to 2.8 and retention times ranging from 2.20 min to 76.9 min. The dead time of the HPLC system was 1.45 min.
Two determinations of the log Pow value of the two main test item components were conducted: first, by injecting each reference item and the test item separately; secondly, by a mixed injection of all of them together.
The log Pow value for the test item component n-Nitrobenzoic acid was extrapolated to be -0.28 (95% confidence limits: -0.13 to –0.43) in the single injection run and -0.29 (95% confidence limits: -0.14 to -0.44) in the mixed injection run.
These determinations are valid since the values of log Pow derived from these two repeated measurements fall within ±0.1 log units.
The log Pow value for the test item component 2,2’,2’’-Nitrilotriethanol was extrapolated as well. As its retention time was slightly shorter than the one for Thiourea, which was used as dead time marker, an extrapolation based on the regression data obtained by the injection of reference items was not possible. Instead, the log Pow of 2,2’,2’’-Nitrilotriethanol can be given as less than or equal to the one of Thiourea corresponding to <= -1.08 (exper. database match; Govers H. et al., (1986); EPI Suite v4.11).
Consequently, the extrapolated log POW value of p-Nitrobenzoic acid calculated as the mean of both determinations, is -0.28 (95% confidence limits: -0.13 to -0.44) and the extrapolated log POW of 2,2’,2’’-Nitrilotriethanol <= -1.08, both at a pH of 7.0.
Reference
Regression for the determination of the log Pow value of p-Nitrobenzoic acid with the single injection run
Plot log Pow vs log k:
coefficient of regression (r2) | 0.995 |
intercept | 0.390 |
slope | 1.38 |
log Pow | -0.28 |
95% confidence interval for log Pow | -0.43 - -0.13 |
Regression for the determination of the log Pow value of p-Nitrobenzoic acid with the mixed injection run
Plot log POW vs log k:
coefficient of regression (r2) | 0.995 |
intercept | 0.391 |
slope | 1.38 |
log POW | -0.29 |
95% confidence interval for log POW | -0.44 - -0.14 |
Description of key information
The partition coefficient of p-Nitrobenzoic acid, compound with 2,2’,2”-nitrilotriethanol (1:1) was determined in a GLP study according to the HPLC method (Klimisch 1, Arcadis, 2017). The extrapolated log Pow value of p-Nitrobenzoic acid, calculated as the mean of two determinations, is -0.28 (95% confidence limits: -0.13 to -0.44) and the extrapolated log Pow of 2,2’,2’’-Nitrilotriethanol is <= -1.08, both at a pH of 7.0.
Key value for chemical safety assessment
Additional information
The log Pow value for constituent p-Nitrobenzoic acid is -0.28 at a pH of 7.0.
The log Pow value for constituent 2,2’,2’’-Nitrilotriethanol is <= -1.08 at a pH of 7.0.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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.