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EC number: 800-940-9 | CAS number: 35836-72-7
- 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
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Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- Not applicable
- Reliability:
- 1 (reliable without restriction)
- 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
- Remarks:
- Nopyl acetate falls inside the applicability domain of the model In Silico Algorithm For Environmental Risk Assessment Toolbox, Multilinear v.1.1 (iSAFERAT Toolbox, Multilinear v1.1)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- See attached QPRF
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.26
- Remarks on result:
- other: falls inside the Applicability domain of the model
- Details on results:
- none
- Conclusions:
- Log kow of nopyl acetate is 4.26.
- Executive summary:
Partition coefficient, log Kow, of substance nopyl acetate (CAS# 35836-72-7), has been calculated by the model i-SAFERAT Toolbox, Multilinear v.1.1. Calculation was performed from the input SMILES of nopyl acetate, and nopyl acetate falls inside the Applicability Domain of the model.
Therefore, according to the predicted Log Kow value, nopyl acetate can be excluded as potential Bioaccumulative.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 6 January 2012 - 10 March 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- Well described study conducted according to A8 method and OECD guideline 117 without any deviation.
- Reason / purpose for cross-reference:
- reference to same study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- (13 April 2004)
- Deviations:
- no
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.24
- Temp.:
- 30 °C
- pH:
- ca. 6.5
- Remarks on result:
- other: +/- 0.02
- Conclusions:
- Using the HPLC method, log Pow of nopyl acetate was determined to be 4.24 ± 0.02
- Executive summary:
Partition coefficient of nopyl acetate was determined at 30°C by HPLC method according to EU Method A.8 and OECD Guideline No 117:
log Pow = 4.24 ± 0.02 (Mean retention time: 11.64 min). This value was the mean ± standard deviation of three independent determinations.
Calibration was appropriately performed between 2.13 and 5.44, in buffered mobile phase at pH=6.5, with 8 references substances; these reference items were chosen in relation to the expected retention time of the test item. For each reference item, two determinations were performed. The capacity factor k was calculated from the retention time of acetone (dead time) and the retention time of the respective reference item. A calibration function (log k versus log Pow, linear fit) was determined based on literature values of Pow for the reference items. Despite the
purity of the references substances was missing, the regression equation shows a good linearity. The correlation between log k and log Pow was satisfactory according to the coefficient of determination r² of 0.986. This value was considered as sufficiently high to use the calibration function for the determination of the log Pow of nopyl acetate. Variations in the retention times of reference items and test item were very small. Therefore a stable configuration of the HPLC-column can be assumed.
A second measurement was carried out on another C18 silica column and gave similar results.
As no observations were made which might cause doubts concerning the validity of the study outcome, the study was considered as reliable without restrictions.
Referenceopen allclose all
not applicable
Reference items:
Retention times and capacity factors
The retention times of the reference items and calculated capacity factors are presented in the following table.
Compound | tR1(min) | tR2(min) | Mean (min) | Standard deviation (min) | Relative standard deviation | k |
Benzene | 3.77 | 3.77 | 3.77 | 0.00 | 0.00% | 0.47 |
Trichloroethylene | 4.46 | 4.42 | 4.44 | 0.03 | 0.64% | 0.73 |
Toluene | 4.79 | 4.79 | 4.79 | 0.00 | 0.00% | 0.87 |
M-Xylene | 6.61 | 6.58 | 6.60 | 0.02 | 0.32% | 1.57 |
1,2,4-trimethylbenzene | 9.15 | 9.17 | 9.16 | 0.01 | 0.15% | 2.57 |
Benfuracarb | 10.49 | 10.51 | 10.50 | 0.01 | 0.13% | 3.02 |
Butralin | 19.53 | 19.50 | 19.52 | 0.02 | 0.11% | 6.61 |
Heptachlor | 27.21 | 27.13 | 27.17 | 0.06 | 0.21% | 9.59 |
The relative standard deviations of the retention times of the reference items laid all below 0.7%.
Dead times t0:
- 2.55 and 2.56 min (HPLC analysis of reference items mix)
- 2.61 and 2.61 min (HPLC analysis of Benfuracarb).
The mean value is used for calculation of k.
log Pow/log k
log Pow (literature data) and calculated log k of the reference items are presented in the following table.
Compound | log k | log Pow |
Benzene | -0.33 | 2.13 |
Trichloroethylene | -0.14 | 2.4 |
Toluene | -0.06 | 2.69 |
M-Xylene | 0.20 | 3.16 |
1,2,4-trimethylbenzene | 0.41 | 3.65 |
Benfuracarb | 0.48 | 4.22 |
Butralin | 0.82 | 4.93 |
Heptachlor | 0.98 | 5.44 |
log k versus log Pow and Correlation Results
The logarithms of the mean capacity factors, log k, are plotted as a function of log Pow and the linear regression equation is obtained as follows :
log k = (0.382 x log Pow) - 1.072
with a coefficient of determination r2 = 0.986
Nopyl acetate
Retention times and capacity factors
The retention times of the test item are presented in the following table.
tR1(min) | tR2(min) | tR3(min) | Mean (min) | Relative standard deviation | |
Test item | 11.67 | 11.66 | 11.60 | 11.64 | 0.33% |
Dead time | 2.56 | 2.57 | 2.59 | 2.57 | 0.59% |
log Pow/log k
Log Pow is calculated using the regression equation obtained from the reference items.
Capacity factor k, log k and log Pow for the test item are presented in the following table.
Measurement No. | k | log k | log Pow |
1 | 3.56 | 0.55 | 4.25 |
2 | 3.54 | 0.55 | 4.24 |
3 | 3.48 | 0.54 | 4.22 |
Mean | 4.24 | ||
Standard deviation | 0.02 |
Results obtained with another HPLC Column
The retention times and capacity factors of the reference items obtained with a different C18 bonding are presented in the table below.
Compound | tR(min) | k | log k |
Benzene | 4.07 | 0.84 | -0.07 |
Trichloroethylene | 5.11 | 1.31 | 0.12 |
Toluene | 5.62 | 1.54 | 0.19 |
M-Xylene | 8.30 | 2.76 | 0.44 |
1,2,4-trimethylbenzene | 12.15 | 4.50 | 0.65 |
Benfuracarb | 20.14 | 8.11 | 0.91 |
Butralin | 37.29 | 15.87 | 1.2 |
Heptachlor | 47.40 | 20.45 | 1.31 |
The linear regression of the plot log k versus log Pow gives the following equation:
log k = (0.425 x log Pow) – 0.926
with a coefficient of determination r² = 0.992
The retention time of the test item was 18.99 min, corresponding to a log k of 0.88. According to the previous equation, the log Pow can be estimated to 4.25 with this column.
This result is not significantly different from the one obtained previously (4.24). It can be concluded that a change in the C18 silica bonding chemistry has no significant effects on log Pow results.
Description of key information
The partition coefficient was determined by the HPLC method.
The partition coefficient log Pow of nopyl acetate is 4.24 ± 0.02.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.24
- at the temperature of:
- 30 °C
Additional information
Key study conducted by the High Performance Liquid Chromatographic method according to OECD 117 Guideline and EU Method A8 without any deviation. The result of this well described study was supported by a valid QSAR estimation. Therefore, this value can be used as key value for chemical safety assessment.
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.
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