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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:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 6.35
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 6.35.
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 6.35.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 6.94
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 6.94.
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 6.94.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 4.84
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 4.84
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 4.84.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 6.12
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 6.12
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 6.12.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 6.19
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 6.19.
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 6.19.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 4.33
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 4.33 .
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 4.33.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 5.82
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 5.82
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 5.82
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 5.74
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 5.74.
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 5.74.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 6.99
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 6.99.
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 6.99.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 6.26
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 6.26.
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 6.26.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- March 2022
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction. - Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- ca. 2.29
- Remarks on result:
- other: pH and temperature not reported
- Details on results:
- pH and temperature not reported.
- Conclusions:
- Calculated LogKow was estimated to be 2.29.
- Executive summary:
The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).
The calculated partition coefficient log Kow is 2.29.
Referenceopen allclose all
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892 |
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 |
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344 |
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 |
Factor | 2 | Fused aliphatic ring unit correction | -0.3421 | -0.6842 |
Const | Equation Constant | 0.2290 |
LogKow = 6.3529
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
-CH [aliphatic carbon] | 0.3614 | 16 | 460 | 23 | 3864 |
=CH- or =C< [olefinc carbon] | 0.3836 | 10 | 239 | 10 | 1847 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
The following correction factors have been applied:
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
Fused aliphatic ring unit correction | -0.3421 | 8 | 41 | 8 | 684 |
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892 |
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555 |
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344 |
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 |
Const | Equation Constant | 0.2290 |
LogKow = 6.9433
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
=CH- or =C< [olefinc carbon] | 0.3836 | 10 | 239 | 10 | 1847 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
No correction factors have been applied.
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892 |
Frag | 6 | -CH2- [aliphatic carbon] | 0.4911 | 2.9466 |
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672 |
Frag | 1 | -OH [hydroxy, aliphatic attach] | -1.4086 | -1.4086 |
Frag | 3 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.8028 |
Factor | 2 | Fused aliphatic ring unit correction | -0.3421 | -0.6842 |
Const | Equation Constant | 0.2290 |
Log Kow = 4.8420
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
=CH- or =C< [olefinc carbon] | 0.3836 | 10 | 239 | 10 | 1847 |
-OH [hydroxy, aliphatic attach] | -1.4086 | 6 | 187 | 9 | 1525 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
The following correction factors have been applied:
Training Set | Validation Set | ||||
Correction Factor Descriptor | Coef | Max | Number | Max | Number |
Fused aliphatic ring unit correction | -0.3421 | 8 | 41 | 8 | 684 |
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892 |
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555 |
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614 |
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672 |
Frag | 3 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.8028 |
Factor | 2 | Fused aliphatic ring unit correction | -0.3421 | -0.6842 |
Const | Equation Constant | 0.2290 |
Log Kow = 6.1209
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
-CH [aliphatic carbon] | 0.3614 | 16 | 460 | 23 | 3864 |
=CH- or =C< [olefinc carbon] | 0.3836 | 10 | 239 | 10 | 1847 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
The following correction factors have been applied:
Training Set | Validation Set | ||||
Correction Factor Descriptor | Coef | Max | Number | Max | Number |
Fused aliphatic ring unit correction | -0.3421 | 8 | 41 | 8 | 684 |
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892 |
Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733 |
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 |
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 |
Const | Equation Constant | 0.2290 |
LogKow = 6.1907
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
Aromatic Carbon | 0.2940 | 24 | 1790 | 30 | 8792 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
No correction factors have been applied.
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892 |
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555 |
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842 |
Frag | 1 | -OH [hydroxy, aliphatic attach] | -1.4086 | -1.4086 |
Frag | 3 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.8028 |
Factor | 3 | Fused aliphatic ring unit correction | -0.3421 | -1.0263 |
Const | Equation Constant | 0.2290 |
LogKow = 4.3258
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
-CH [aliphatic carbon] | 0.3614 | 16 | 460 | 23 | 3864 |
-OH [hydroxy, aliphatic attach] | -1.4086 | 6 | 187 | 9 | 1525 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
The following correction factors have been applied:
Training Set | Validation Set | ||||
Correction Factor Descriptor | Coef | Max | Number | Max | Number |
Fused aliphatic ring unit correction | -0.3421 | 8 | 41 | 8 | 684 |
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 |
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555 |
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842 |
Frag | 1 | =CH2 [olefinic carbon] | 0.5184 | 0.5184 |
Frag | 1 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.3836 |
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 |
Factor | 3 | Fused aliphatic ring unit correction | -0.3421 | -1.0263 |
Const | Equation Constant | 0.2290 |
LogKow = 5.8215
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
-CH [aliphatic carbon] | 0.3614 | 16 | 460 | 23 | 3864 |
=CH2 [olefinic carbon] | 0.5184 | 2 | 50 | 4 | 235 |
=CH- or =C< [olefinc carbon] | 0.3836 | 10 | 239 | 10 | 1847 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
LogKow = 5.8215
The following correction factors have been applied:
Training Set | Validation Set | ||||
Correction Factor Descriptor | Coef | Max | Number | Max | Number |
Fused aliphatic ring unit correction | -0.3421 | 8 | 41 | 8 | 684 |
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892 |
Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644 |
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842 |
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672 |
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 |
Factor | 3 | Fused aliphatic ring unit correction | -0.3421 | -1.0263 |
Const | Equation Constant | 0.2290 |
LogKow = 5.7429
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
-CH [aliphatic carbon] | 0.3614 | 16 | 460 | 23 | 3864 |
=CH- or =C< [olefinc carbon] | 0.3836 | 10 | 239 | 10 | 1847 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
The following correction factors have been applied:
Training Set | Validation Set | ||||
Correction Factor Descriptor | Coef | Max | Number | Max | Number |
Fused aliphatic ring unit correction | -0.3421 | 8 | 41 | 8 | 684 |
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419 |
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555 |
Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228 |
Frag | 1 | =CH2 [olefinic carbon] | 0.5184 | 0.5184 |
Frag | 3 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.1508 |
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676 |
Const | Equation Constant | 0.2290 |
Log Kow = 6.9860
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
-CH [aliphatic carbon] | 0.3614 | 16 | 460 | 23 | 3864 |
=CH2 [olefinic carbon] | 0.5184 | 2 | 50 | 4 | 235 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
No correction factors have been applied.
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892 |
Frag | 5 | -CH2- [aliphatic carbon] | 0.4911 | 2.4555 |
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344 |
Frag | 2 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.5352 |
Factor | 2 | Fused aliphatic ring unit correction | -0.3421 | -0.6842 |
Const | Equation Constant | 0.2290 |
LogKow = 6.2591
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH3 [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
=CH- or =C< [olefinc carbon] | 0.3836 | 10 | 239 | 10 | 1847 |
-tert Carbon [3 or more carbon attach] | 0.2676 | 4 | 130 | 8 | 1381 |
The following correction factors have been applied:
Training Set | Validation Set | ||||
Correction Factor Descriptor | Coef | Max | Number | Max | Number |
Fused aliphatic ring unit correction | -0.3421 | 8 | 41 | 8 | 684 |
Results:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822 |
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 |
Frag | 1 | -COOH [acid, aliphatic attach] | -0.6895 | -0.6895 |
Const | Equation Constant | 0.2290 |
Log Kow = 2.2857
Appendix D
Training Set | Validation Set | ||||
Fragment Descriptor | Coef | Max | Number | Max | Number |
-CH2- [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 |
Aromatic Carbon | 0.2940 | 24 | 1790 | 30 | 8792 |
-COOH [acid, aliphatic attach] | -0.6895 | 3 | 126 | 3 | 672 |
No correction factors have been applied.
Description of key information
The partition coefficients (LogKow) of the test item based on the LogKow of known constituents is estimated to be in the range between 2.29 and 6.99.
Key value for chemical safety assessment
Additional information
No study was conducted on the test chemical iself, as not relevant for an UVCB.
The partition coefficient, LogKow, of the test item was estimated from data on its known constituents (covering almost the 64% of the composition). Data on the known constituents were reliably calculated using the recommended QSAR(EpiSuite). All the constituents fall inside the Applicability domain of the model.
Constituent | LogKow |
Thujopsene | 6.12 |
Cedrol | 4.33 |
Cedrene alpha | 5.74 |
Cedrene beta | 5.82 |
Cuparene | 6.19 |
Widdrol | 4.84 |
alpha Chamigrene | 6.94 |
β-himachalene | 6.35 |
Alpha-Pseudowiddrene | 6.26 |
Beta-Acoradiene | 6.99 |
3-phenylpropionic acid | 2.29 |
As the substance is an UVCB the logKow values of the test item will be determined using the lowest and the highest LogKow values of known constituents.
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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