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EC number: 947-269-9 | CAS number: -
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.87
- Remarks on result:
- other: PH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 1.87 is cited for benzoic acid.
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.1
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 1.10 is cited for benzyl alcohol.
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2003
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.97
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 3.97 is cited for benzyl benzoate.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2017-12-07
- 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, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Input: SMILE notation:
SMILES : O=C(OCc(cccc1)c1)C=Cc(cccc2)c2
CAS: 103-41-3 - Type:
- log Pow
- Partition coefficient:
- 4.06
- Remarks on result:
- other: pH and temperature not reported
- Conclusions:
- Log Kow = 4.06 (estimated by QSAR)
- 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).
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- run on 2018-02-13
- 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, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Input: SMILE notation:
SMILES : CC(=CCCC(=CCCC(C)(C=C)O)C)C
CAS: 7212-44-4 - Type:
- log Pow
- Partition coefficient:
- 5.68
- Remarks on result:
- other: pH and temperature not reported
- Conclusions:
- Log Kow = 5.68 (estimated by QSAR)
- 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).
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Remarks:
- EPIsuite QSAR internal experimental database
- Adequacy of study:
- weight of evidence
- Study period:
- 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: EPIsuite QSAR internal experimental database
- Justification for type of information:
- Data comes from EPIsuite QSAR internal experimental database. There is also a secondary source that support this result. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Principles of method if other than guideline:
- No data.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 2.13
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- Experimental data
- Details on results:
- This result is supported by 1 secondary source:
2,07 (QSAR estimation KOWWIN v1.68) - Executive summary:
The EPISuite QSAR internal experimental database provides, as secondary source, some physico-chemical properties. A partition coefficient of 2.13 is cited for trans-cinnamic acid.
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- weight of evidence
- Study period:
- 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.37
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 1.37 is cited for vanillin.
Referenceopen allclose all
Temperature and pH values are not considered in this model.
The estimation is based on the non-ionised form of the molecule.
Log Kow(version 1.68 estimate): 4.06
SMILES : O=C(OCc(cccc1)c1)C=Cc(cccc2)c2
CHEM : 2-Propenoic acid, 3-phenyl-, phenylmethyl ester
MOL FOR: C16 H14 O2
MOL WT : 238.29
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE
|
Frag |
1 |
-CH3 [aliphatic carbon] |
0.4911 |
0.4911 |
Frag |
2 |
=CH- or =C< [olefinc carbon] |
0.3836 |
0.7672 |
Frag |
12 |
Aromatic Carbon |
0.2940 |
3.5280 |
Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Constante |
|
Equation Constant |
|
0.2290 |
Log Kow = 4.0648
No Experimental Value Adjustment was made.
The molecular weight of the test substance is 238.29 g/mol, hence within the estimation domain of the validation set (27.03 -991.15 g/mol), all the functional groups are included in the list of descriptors, and the occurence of each fragment is below the maximum number in the training/validation sets (Appendix D).
|
|
TRAINING SET |
VALIDATION SET |
||
SET Fragment descriptor |
COEFF |
MAX |
NUMBER |
MAX |
NUMBER |
-CH2- [aliphatic carbon] |
0.4911 |
18 |
1083 |
28 |
7051 |
=CH- or =C< [olefinc carbon] |
0.3836 |
10 |
239 |
10 |
1847 |
Aromatic Carbon |
0.2940 |
24 |
1790 |
30 |
8792 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
3 |
113 |
6 |
1178 |
Temperature and pH values are not considered in this model.
The estimation is based on the non-ionised form of the molecule.
Log Kow(version 1.68 estimate): 5.68
SMILES : OC(C=C)(CCC=C(CCC=C(C)C)C)C
CHEM : 1,6,10 -Dodecatrien-3 -ol,3,7,11 -trimethyl-
MOL FOR: C15 H26 O1
MOL WT : 222.37
TYPE |
NUM |
LOG KOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH3 (aliphatic carbon) |
0.5473 |
2.1892 |
Frag |
4 |
-CH2- (aliphatic carbon) |
0.4911 |
1.9644 |
Frag |
1 |
=CH2 (olefinic carbon) |
0.5184 |
0.5184 |
Frag |
5 |
=CH or =C< (olefinic carbon) |
0.3836 |
1.9180 |
Frag |
1 |
-OH (hydroxy, aliphatic attach) |
-1.4086 |
-1.4086 |
Frag |
1 |
-tert carbon (3 or more carbon attach) |
0.2676 |
0.2676 |
Constante |
|
Equation constant |
|
0.229 |
Log Kow = 5.6780
No Experimental Value Adjustment was made.
The molecular weight of the test substance is 222.37 g/mol, hence within the estimation domain of the validation set (27.03 -991.15 g/mol), all the functional groups are included in the list of descriptors, and the occurence of each fragment is below the maximum number in the training/validation sets (Appendix D).
|
|
TRAINING SET |
VALIDATION SET |
||
SET Fragment descriptor |
COEFF |
MAX |
NUMBER |
MAX |
NUMBER |
-CH2- [aliphatic carbon] |
0.4911 |
18 |
1083 |
28 |
7051 |
=CH- or =C< [olefinc carbon] |
0.3836 |
10 |
239 |
10 |
1847 |
Aromatic Carbon |
0.2940 |
24 |
1790 |
30 |
8792 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
3 |
113 |
6 |
1178 |
Description of key information
Partition coefficient of known components of the substance ranging between 1.1 and 5.68.
Key value for chemical safety assessment
Additional information
No study was conducted on the substance itself.
The test item is a natural complex substance (NCS). It is a mixture of several constituents, but seven of them represent the identity of this substance and are used in the substance identity profile (SIP) and in the boundary composition (see point 1.2).
Therefore a Weight of Evidence approach was considered and the logP of these seven known constituents of the substance was gathered (literature data or QSAR estimations).
Literature provided data and QSAR estimations for 7 known constituents of the substance:
- trans-cinnamic acid log Kow ca 2.13,
- benzoic acid log Kow ca 1.87,
- vanillin logKow ca 1.37.
- benzyl benzoate logKow ca 3.97,
- benzyl cinnamate logKow ca 4.06 (EPISuite- KOWWIN v1.68 ),
- benzyl alcohol logKow ca 1.1,
- nerolidol logKow ca 5.68 (EPISuite- KOWWIN v1.68)
As no CSA is required for the tonnage band of concern, no key value was retained.
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.
