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Registration Dossier
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EC number: 242-055-5 | CAS number: 18171-14-7
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
- Justification for type of information:
- Log Kow (version 1.68 estimate); study technically not feasible
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guideline
- Qualifier:
- no guideline available
- Principles of method if other than guideline:
- Log Kow (version 1.68 estimate)
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- other: QSAR
Test material
- Reference substance name:
- (3-chloropropyl)methoxydimethylsilane
- EC Number:
- 242-055-5
- EC Name:
- (3-chloropropyl)methoxydimethylsilane
- Cas Number:
- 18171-14-7
- Molecular formula:
- C6H15ClOSi
- IUPAC Name:
- (3-chloropropyl)(methoxy)dimethylsilane
- Test material form:
- liquid
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 3.57
- Temp.:
- 20 °C
- pH:
- 7
- Details on results:
- Log Kow(version 1.68 estimate): 3.57
SMILES : CCO[Si](C)(C)CCCCL
CHEM :
MOL FOR: C7 H17 CL1 O1 Si1
MOL WT : 180.75
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644
Frag | 1 | -O- [oxygen, aliphatic attach] |-1.2566 | -1.2566
Frag | 1 | -CL [chlorine, aliphatic attach] | 0.3102 | 0.3102
Frag | 1 | -Si- [silicon, aromatic or oxygen attach]| 0.6800 | 0.6800
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 3.5689
Applicant's summary and conclusion
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