Registration Dossier
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EC number: 202-414-9 | CAS number: 95-38-5
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Remarks:
- main constituent with alkyl chain C17
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017
- 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 adequate and reliable documentation / justification
- Principles of method if other than guideline:
- The estimation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 7.51
- Temp.:
- 25 °C
- Remarks on result:
- other: main constituent with alkyl chain C17
- Remarks:
- The substance is within the applicability domain of the model.
- Conclusions:
- The partion coefficient of test substance was estimated to be log Pow= 7.51 at 25°C.
Reference
The molecular weight is within range of training and validation set.
1. KOWWIN Program (v1.68) Results:
Log Kow(version 1.68 estimate): 7.51
SMILES : CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
MOL FOR: C22 H42 N2 O1
MOL WT : 350.59
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE |
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473 |
Frag | 18 | -CH2- [aliphatic carbon] | 0.4911 | 8.8398 |
Frag | 1 | C [aliphatic carbon - No H, not tert] | 0.9723 | 0.9723 |
Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672 |
Frag | 1 | -OH [hydroxy, aliphatic attach] | -1.4086 | -1.4086 |
Frag | 1 | -N< [aliphatic attach] | -1.8323 | -1.8323 |
Frag | 1 | -N=C [aliphatic attach] | -0.0010 | -0.0010 |
Factor | 1 | -C-N=C-N-C- [cyclic] structure correction | -0.6000 | -0.6000 |
Const |
| Equation Constant |
| 0.2290 |
Log Kow = 7.5137
2. Applicability Domain of KOWWIN v1.68
Model: | KOWWIN v1.68 | ||||||
Substance: | AMINE O | ||||||
CAS: | 95-38-5 | ||||||
SMILES: | CCCCCCCCC=CCCCCCCCC1=NCCN1CCO | ||||||
Molecular Weight: | 350.59 | ||||||
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Molecular weight | Minimum | Maximum | Average |
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Training set | 18.02 | 719.92 | 199.98 |
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Validation set | 27.03 | 991.15 | 258.98 |
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Assessment of molecular weight | Molecular weight within range of training and validation set. |
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Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency |
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The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef). |
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Max = maximum number of the fragment or correction factor that occurs in any individual compound |
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Number = the number of individual compounds having the fragment or correction factor in the dataset |
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The training dataset includes a total of 2447 compounds. |
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The validation dataset includes a total of 10946 compounds. |
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Part 1: Fragments |
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Fragment | Descriptor | Coef | Training Set | Validation Set | No. of instances of each fragment for the current substance | ||
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| Max | Number | Max | Number | . |
-CH3 | [aliphatic carbon] | 0.5473 | 13 | 1401 | 20 | 7413 | 1 |
-CH2- | [aliphatic carbon] | 0.4911 | 18 | 1083 | 28 | 7051 | 18 |
C | [aliphatic carbon - No H, not tert] | 0.9723 | 3 | 242 | 11 | 1361 | 1 |
=CH- or =C< | [olefinc carbon] | 0.3836 | 10 | 239 | 10 | 1847 | 2 |
-OH | [hydroxy, aliphatic attach] | -1.4086 | 6 | 187 | 9 | 1525 | 1 |
-N< | [aliphatic attach] | -1.8323 | 4 | 308 | 6 | 2304 | 1 |
-N=C | [aliphatic attach] | -0.001 | 2 | 166 | 3 | 909 | 1 |
Part 2: Correction Factors |
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Correction Factor Descriptor | Coef | Training Set | Validation Set | No. of instances of each correction factor for the current substance | |||
Max | Number | Max | Number | . | |||
-C-N=C-N-C- [cyclic] structure correction |
| -0.6 | 1 | 2 | 1 | 4 | 1 |
Description of key information
Estimation of main constituent with alkyl chain C17:
log Pow= 7.51 at 25°C
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 7.51
- at the temperature of:
- 25 °C
Additional information
The substance is surface active therefore the study does not need to be conducted. A calculated value for logP as well as details of the calculation method shall be provided according to column 2 of Annex VII of REACH Regulation (EC) No 1907/2006.
The log Pow value was calculaed using KOWWIN (v1.68) module of software EPI Suite v.4.11. The substance is within the applicability domain of the (Q)SAR model.
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.
