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EC number: 953-178-5 | 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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA v1.1.4 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.4
2. MODEL (incl. version number)
ALogP Model v. 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: VEGA v1.1.4
- Model(s) used: ALogP Model version 1.0.0
The model is based on the Ghose-Crippen-Viswanadhan LogP (ALogP) and consists of a regression equation based on the hydrophobicity contribution of 120 atom types as described in: A.K. Ghose and G.M. Crippen, J. Comput. Chem. 1986, 7, 565-577; V.N. Viswanadhan et al., J. Comput. Chem. 1993, 14, 1019-1026; A.K. Ghose, V.N. Viswanadhan, J.J. Wendoloski, J. Phys. Chem. A 1998, 102, 3762-3772. For the purpose of applicability domain assessment, the training set of the Meylan LogP model (9,961 compounds) has been considered, setting all molecules as belonging to the test set.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- > 10
- Remarks on result:
- other: value predicted from QSAR
- Conclusions:
- The octanol/water partition coefficient of Decyl Isostearate was estimated to be log Kow > 10 (QSAR prediction, VEGA v1.1.4/ALogP v1.0.0)
- Executive summary:
The predicted value of log Kow = 11.39 is considered to be of moderate reliability. Uncertainty is indicated by the substance not fully complying with the applicability domain of the model. The predicted value is therefore used to conclude that the log Kow of the substance is > 10. Results obtained from other QSAR models support this conclusions and are therefore used in a weight of evidence approach.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA v1.1.4 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- > 10
- Remarks on result:
- other: value predicted from QSAR
- Conclusions:
- The octanol/water partition coefficient of decyl isostearate was estimated to be log Kow > 10 (QSAR prediction, EPI Suite v4.11/Kowwin v1.68)
- Executive summary:
The predicted value of log Kow = 12.5771 is considered to be of moderate reliability, to be used as a weight of evidence.
Uncertainty is indicated by the substance not fully complying with the applicability domain of the model. The predicted value is therefore used to conclude that the log Kow of the substance is > 10. Results obtained from other QSAR models support this conclusions and are therefore used in a weight of evidence approach.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Remarks:
- The substance is not fully compliant with the applicability domain of the model. However, this calculation is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. It is adequately documented and justified: the overall internal quality check in VEGA v1.1.4 indicates that the prediction is reliable with a Klimisch score of 2.
- Justification for type of information:
- 1. SOFTWARE
VEGA version 1.1.4
2. MODEL (incl. version number)
Meylan/Kowwin v. 1.1.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: VEGA v1.1.4
- Model(s) used: Meylan/Kowwin LogP Model version 1.1.4
The model is based on the Atom/Fragment Contribution (AFC) method from the work of Meylan and Howard (W.M. Meylan and P.H. Howard, Atom/fragment contribution method for estimating octanol-water partition coefficients, 1995, J. Pharm. Sci. 84: 83-92.), as implemented in the EPI Suite KOWWIN module (http://www.epa.gov/oppt/exposure/pubs/episuite.htm). The calculated model has a lower bound of -5.0 log units (all predictions lower than this value are set to -5.0). A dataset of compounds with experimental logP values has been built starting from the original dataset provided in EPI suite. The set has been processed and cleared from compounds that were replicated or that had problems with the provided molecule structure. The final dataset has 9,961 compounds.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks' - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- > 10
- Remarks on result:
- other: value predicted from QSAR
- Conclusions:
- The octanol/water partition coefficient of decyl isostearate was estimated to be log Kow > 10 (QSAR prediction, VEGA v1.1.4/Meylan-Kowwin v1.1.4)
- Executive summary:
The predicted value of log Kow = 12.58 is considered to be of moderate reliability. Uncertainty is indicated by the substance not fully complying with the applicability domain of the model. The predicted value is therefore used to conclude that the log Kow of the substance is > 10. Results obtained from other QSAR models support this conclusions and are therefore used in a weight of evidence approach.
Referenceopen allclose all
Decyl isostearate –LogP model (ALogP) 1.0.0 (VEGA) |
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1 |
Substance |
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1.1 |
CAS number |
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84605-08-3 |
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1.2 |
EC number |
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306-448-6 |
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1.3 |
Chemical name |
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IUPAC |
Decyl 16-methylheptadecanoate |
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Other (ISO) |
Heptadecanoic acid, 16-methyl-, decyl ester |
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Other |
Decyl isostearate |
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1.4 |
Structural formula |
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1.5 |
Structure codes |
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SMILES |
See “Test material information” |
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Other |
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Stereochemical features |
N/A |
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2 |
General Information |
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2.1 |
Date of QPRF |
|
06 March 2018 |
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2.2 |
Author and contact details |
Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD |
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3 |
Prediction |
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3.1 |
Endpoint (OECD Principle 1) |
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Endpoint |
Partition coefficient (Log KOW) |
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Dependent variable |
KOW (unitless) |
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3.2 |
Algorithm (OECD Principle 2) |
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Model or submodel name |
LogP model (ALogP) 1.0.0 within VEGA 1.1.4 |
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Model version |
1.0.0 |
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Reference to QMRF |
There is no QMRF available. Information to the VEGA models can be found at vega-qsar.eu |
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Predicted values (model result) |
11.39 |
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Predicted values (comments) |
This is identical to the value predicted by the KOWWIN model |
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Input for prediction |
Smiles |
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Calculated descriptor values |
Not provided by the software |
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3.3 |
Applicability domain (OECD Principle 3) |
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Domains |
i. |
The predicted compound is outside the Applicability Domain of the model |
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ii. |
accuracy of prediction for similar molecules found in the training set is not optimal. |
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iii. |
similar molecules found in the training set have experimental values that disagree with the predicted value. |
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iv |
the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability. |
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Structural analogues |
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Consideration on structural analogues |
With 91% the average similarity of the four most similar analogues in the training set to the query structure is considered high. Predicted and experimental values of similar structures vary by a factor of up to 7.2 which is below a default factor of 10 often used in traditional risk assessment of environmental chemicals to compensate for uncertainties*. Hence concordance between predicted and actual value is high. |
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3.4 |
The uncertainty of the prediction (OECD principle 4) |
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The prediction is flawed by its failure to fulfil the domain criteria set out by the model, which brings the results into dispute. Also the model reports some variance in the measured results for the nearest structures. However the similarity for the dataset molecules to the target is high, and furthermore, there would appear to be concordance with the results vs. the predicted values as observed above. In short the results should not be considered reliable on their own, but some reassurance can be taken from the positive statistics reported above. |
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3.5 |
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5) |
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LogP prediction based on Ghose-Crippen-Viswanadhan octanol-water partition coefficient (ALogP), calculated from the AlogP model consisting of a regression equation based on the hydrophobicity contribution of 115 atom types |
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4 |
Adequacy (Optional) |
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4.1 |
Regulatory purpose |
Partition coefficient endpoint for REACh registration. |
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4.2 |
Approach for regulatory interpretation of the model result |
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No unit conversion necessary (unitless). |
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4.3 |
Outcome |
Uncertainty is indicated by the substance falling outside of the applicability domain for the model as described above. The model identifies that similarity of nearest structures is high but that concordance of results with measured data for those structures is moderate. An assessment of these values shows some confidance can be taken from the consideration of structural analogues section in 3.3 above. As such the result here, while of poor reliability, should not be used alone but could contribute to a weight of evidence. |
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4.4 |
Conclusion |
The prediction is considered to be of poor reliability, but will be used as part of a weight of evidence, |
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 23 | -CH2- [aliphatic carbon] | 0.4911 | 11.2953
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -0.9505
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 12.5771
The number of -CH2- identified in the structure of the evaluated molecule (23) exceeds the maximum number identified in the molecules of the dataset (18).
Decyl isostearate – LogP model (Meylan/Kowwin) 1.1.4(VEGA) |
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1 |
Substance |
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|
|||||||||||
|
1.1 |
CAS number |
|
84605-08-3 |
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|
1.2 |
EC number |
|
306-448-6 |
||||||||||
|
1.3 |
Chemical name |
|
|
||||||||||
|
|
|
IUPAC |
Decyl 16-methylheptadecanoate |
||||||||||
|
|
|
Other (ISO) |
Heptadecanoic acid, 16-methyl-, decyl ester |
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Other |
Decyl isostearate |
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|
1.4 |
Structural formula |
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1.5 |
Structure codes |
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SMILES |
See “Test material information” |
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Other |
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Stereochemical features |
N/A |
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2 |
General Information |
|
|
|||||||||||
|
2.1 |
Date of QPRF |
|
06 March 2018 |
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|
2.2 |
Author and contact details |
Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD |
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3 |
Prediction |
|
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|
3.1 |
Endpoint (OECD Principle 1) |
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|
|
|
Endpoint |
Partition coefficient (Log KOW) |
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Dependent variable |
KOW (unitless) |
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|
3.2 |
Algorithm (OECD Principle 2) |
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|
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Model or submodel name |
LogP model (Meylan/Kowwin) 1.1.4within VEGA 1.2.4 |
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Model version |
1.1.4 |
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|
Reference to QMRF |
There is no QMRF available. Information to the VEGA models can be found at vega-qsar.eu |
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|
Predicted values (model result) |
12.58 |
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Predicted values (comments) |
This is identical to the value predicted by the KOWWIN model |
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|
|
|
Input for prediction |
Smiles |
||||||||||
|
|
|
Calculated descriptor values |
Not provided by the software |
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|
3.3 |
Applicability domain (OECD Principle 3) |
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|
|
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Domains |
i. |
The predicted compound is outside the Applicability Domain of the model |
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ii. |
Similar molecules found in the training set have experimental values that disagree with the predicted value. |
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iii. |
the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability. |
|||||||||||||
|
|
|
Structural analogues |
|
||||||||||
|
|
|
Consideration on structural analogues |
With 91% the average similarity of the four most similar analogues in the training set to the query structure is considered high. Predicted and experimental values of similar structures vary by a factor of up to 4.1 which is well below a default factor of 10 often used in traditional risk assessment of environmental chemicals to compensate for uncertainties*. Hence concordance between predicted and actual value is high. |
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|
3.4 |
The uncertainty of the prediction (OECD principle 4) |
||||||||||||
|
|
|
|
The prediction is flawed by its failure to fulfil the domain criteria set out by the model, which brings the results into dispute. Nevertheless, the similarity for the dataset molecules to the target are high, and furthermore, there would appear to be concordance with the results vs. the predicted values for the dataset as reported by the model (despite its claim that there are values that disagree with the conclusion). In short the results should not be considered reliable on their own, but some reassurance can be taken from the positive statistics reported above. |
||||||||||
|
3.5 |
The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5) |
||||||||||||
|
|
|
|
LogP prediction based on Meylan work (W.M. Meylan, P.H. Howard, "Atom/fragment contribution method for estimating octanol-water partition coefficients", 1995, J. Pharm. Sci. 84:83-92) and implemented in EPI Suite software as KowWin. Model developed inside the VEGA platform. |
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4 |
Adequacy (Optional) |
|
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|
4.1 |
Regulatory purpose |
Partition coefficient endpoint for REACh registration. |
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|
4.2 |
Approach for regulatory interpretation of the model result |
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|
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No unit conversion necessary (unitless). |
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|
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|
4.3 |
Outcome |
Uncertainty is indicated by the substance falling outside of the applicability domain for the model as described above. The model identifies that similarity fo nearest structures and concordance of results with those structures is high, this was also confirmed in the assessment made in the consideration of structural analogues section in 3.3 above. It is also recognised that this result is identical to the KOWWIN value which has been deemed to be within the domain of that model. As such the result here, while of poor reliability, should not be used alone but could contribute to a weight of evidence. |
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4.4 |
Conclusion |
The prediction is considered to be of poor reliability, but will be used as part of a weight of evidence. |
Description of key information
Log Pow > 10 (QSAR: Vega version 1.1.4 - two models: Meylan/Kowwin version 1.1.4, ALogP version 1.0.0; EPI Suite version 4.11 - Kowwin version 1.68)
Key value for chemical safety assessment
Additional information
The following Log Pow values were obtained by means of three QSAR models:
12.58 (EPI Suite Kowwin)
12.58 (VEGA Meylan/Kowwin)
11.39 (VEGA ALogP)
In all cases, the molecule does not fully comply with the applicability domains of the models. A log Pow > 10 is taken as a conservative key value for the chemical safety assessment for this substance.
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.