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EC number: 500-022-5 | CAS number: 9014-85-1 1 - 4.5 moles ethoxylated
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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:
- 1. SOFTWARE
EpiSuite v4.11, US EPA, 2012
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CC(O)(C#CC(C)(O)CC(C)C)CC(C)C
CC(CC(C)C)(C#CC(C)(O)CC(C)C)OCCO
OCCOCCOC(C)(CC(C)C)C#CC(C)(O)CC(C)C
CC(CC(C)C)(C#CC(C)(CC(C)C)OCCO)OCCO
CC(C)CC(C)(O)C#CC(C)(CC(C)C)OCCOCCOCCO
OCCOCCOC(C)(CC(C)C)C#CC(C)(CC(C)C)OCCO
CC(C)CC(C)(O)C#CC(C)(CC(C)C)OCCOCCOCCOCCO
CC(C)CC(C)(OCCO)C#CC(C)(CC(C)C)OCCOCCOCCO
OCCOCCOC(C)(CC(C)C)C#CC(C)(CC(C)C)OCCOCCO
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: n-octanol-water partition coefficient
- Unambiguous algorithm: KOWWIN uses a "fragment constant" methodology to predict log P, known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values.
Results of the two successive multiple regressions (first for atom/fragments and second for
correction factors) yield the following general equation for estimating log P of any organic compound:
log P = Σ(fini ) + Σ(cjnj ) + 0.229
(num = 2447, r2 = 0.982, std dev = 0.217, mean error = 0.159)
where Σ(fini ) is the summation of fi (the coefficient for each atom/fragment) times ni (the number of
times the atom/fragment occurs in the structure) and b is the linear equation constant; Σ(cjnj ) is the summation of cj (the coefficient for each correction factor) times nj (the number
of times the correction factor occurs (or is applied) in the molecule).
- Defined domain of applicability:
Currently there is no universally accepted definition of model domain. However, users may wish to
consider the possibility that log P estimates are less accurate for compounds outside the MW
range of the training set compounds, and/or that have more instances of a given fragment than the
maximum for all training set compounds. It is also possible that a compound may have a functional
group(s) or other structural features not represented in the training set, and for which no fragment
coefficient was developed. These points should be taken into consideration when interpreting
model results.
Training Set Molecular Weights:
Minimum MW: 18.02
Maximum MW: 719.92
Average MW: 199.98
Validation Molecular Weights:
Minimum MW: 27.03
Maximum MW: 991.15
Average MW: 258.98
- Appropriate measures of goodness-of-fit and robustness and predictivity:
The model has been tested on an external validation dataset of 10,946 compounds.
Total Validation Set Statistics:
number in dataset = 10946
correlation coef (r2) = 0.943
standard deviation = 0.479
absolute deviation = 0.356
avg Molecular Weight = 258.98
Validation Set Estimation Error:
within <= 0.20 - 39.6%
within <= 0.40 - 66.0%
within <= 0.50 - 75.6%
within <= 0.60 - 82.5%
within <= 0.80 - 91.6%
within <= 1.00 - 95.6%
within <= 1.20 - 97.7%
within <= 1.50 - 99.1%
5. APPLICABILITY DOMAIN
- Descriptor domain: The components of the substance are within the molecular weight range of the training set compounds, and all fragments are represented in the training set. Thus, it is concluded, that the substance is within the applicability domain.
- Similarity with analogues in the training set: several linear and branched alkanes and alkenes, which are considered to be similar, are present in the training set.
6. ADEQUACY OF THE RESULT
The QSAR prediction is valid and of good reliability. Thus, the result is adequate for chemical safety assessment. - Principles of method if other than guideline:
- Estimation of the log Kow of the components by QSAR (EpiSuite v4.11, US EPA, 2012; KOWWIN v1.68)
- GLP compliance:
- no
- Remarks:
- not applicable vor in silico study
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- >= 2.51 - <= 3.61
- Temp.:
- 25 °C
- pH:
- >= 0 - <= 14
- Conclusions:
- The estimated log Kow of 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (1.3) ranges from 2.51 to 3.61 (EpiSuite v4.11, US EPA, 2012, KOWWIN v1.68).
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
This read-across is based on the hypothesis that source and target substances have similar toxicological properties because
- they are manufactured from similar precursors under similar conditions
- they share structural similarities with common functional groups: the substances start with an acetylene group as core structure; geminal hydroxyl groups on the alpha carbon atoms; distal to the geminal hydroxyl groups is an isobutyl group (methyl isopropyl); the target substance 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (1.3) is further functionalised with ethylene oxide and has an ethoxylation degree of 1.3; the source substance 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (3.8) has an ethoxylation degree of 3.8
- they have similar physicochemical properties and thus, show a similar toxicokinetic behaviour
- they are expected to undergo similar metabolism: oxidation of the terminal methyl groups to result in alcohol, aldehyde and finally the corresponding acid
Therefore, read-across from the existing toxicity, ecotoxicity, environmental fate and physicochemical studies on the source substances is considered as an appropriate adaptation to the standard information requirements of REACH regulation.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
see “Justification for read-across” attached to IUCLID section 13
3. ANALOGUE APPROACH JUSTIFICATION
see “Justification for read-across” attached to IUCLID section 13
4. DATA MATRIX
see “Justification for read-across” attached to IUCLID section 13 - Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across: supporting information
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 2.5
- Temp.:
- 21 °C
- Remarks on result:
- other: pH neutral
- Conclusions:
- Teh log Kow of 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated ranges from 1.8 to 2.5; 2.5 will be used as key value for chemical safety assessment.
Referenceopen allclose all
|
SMILES |
Log Kow |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, monomer |
CC(O)(C#CC(C)(O)CC(C)C)CC(C)C
|
3.6090 |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated(1/0) |
CC(CC(C)C)(C#CC(C)(O)CC(C)C)OCCO
|
3.3346 |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (2/0) |
OCCOCCOC(C)(CC(C)C)C#CC(C)(O)CC(C)C
|
3.0602 |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (1/1) |
CC(CC(C)C)(C#CC(C)(CC(C)C)OCCO)OCCO
|
3.0602 |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (3/0) |
CC(C)CC(C)(O)C#CC(C)(CC(C)C)OCCOCCOCCO
|
2.7858 |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (2/1) |
OCCOCCOC(C)(CC(C)C)C#CC(C)(CC(C)C)OCCO
|
2.7858 |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (4/0) |
CC(C)CC(C)(O)C#CC(C)(CC(C)C)OCCOCCOCCOCCO
|
2.5114 |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (3/1) |
CC(C)CC(C)(OCCO)C#CC(C)(CC(C)C)OCCOCCOCCO
|
2.5114 |
2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (2/2) |
OCCOCCOC(C)(CC(C)C)C#CC(C)(CC(C)C)OCCOCCO
|
2.5114 |
Description of key information
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.5
- at the temperature of:
- 21 °C
Additional information
The estimated log Kow of 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (1.3) ranges from 2.51 to 3.61 (EpiSuite v4.11, US EPA, 2012, KOWWIN v1.68).
The partition coefficient (n-octanol/water) of the major component in 2,4,7,9-Tetramethyl-5-Decyne-4,7-Diol is reported to be 6.5E02 (log Low = 2.8) at 22.0 - 22.5 degrees C.
The log Kow of 2,4,7,9-Tetramethyl-5-decyne-4,7-diol, ethoxylated (3.8) is reported to range from 1.8 to 2.5.
The value of 2.5 will be used as worst case for chemical safety and risk assessment.
A justification for read-across is attached to Iuclid section 13.
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.
