Registration Dossier
Registration Dossier
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EC number: 218-657-9 | CAS number: 2212-10-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Study period:
- 2019
- Reliability:
- 1 (reliable without restriction)
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other:
- Version / remarks:
- The calculation of the octanol water partition coefficient (log Kow) was performed using KOWWIN v.1.68 (U.S. Environmental Protection Agency) on a personal computer running Windows 10. The structure was entered into KOWWIN by SMILES notations. KOWWIN uses a "fragment constant" methodology to predict log KOW. For a complete description of KOWWIN's methodology see W.M. Meylan and P.H. Howard, "Atom/Fragment Contribution Method for Estimating Octanol-Water Partition Coefficients", Journal of Pharmaceutical Sciences, Vol. 84, No. 1, January 1995, p. 83 - 91.
- Principles of method if other than guideline:
- The calculation of the octanol water partition coefficient (log Kow) was performed using KOWWIN v.1.68 (U.S. Environmental Protection Agency) on a personal computer running Windows 10. The structure was entered into KOWWIN by SMILES notations. KOWWIN uses a "fragment constant" methodology to predict log KOW. For a complete description of KOWWIN's methodology see W.M. Meylan and P.H. Howard, "Atom/Fragment Contribution Method for Estimating Octanol-Water Partition Coefficients", Journal of Pharmaceutical Sciences, Vol. 84, No. 1, January 1995, p. 83 - 91.
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (chloromethyl)diethoxymethylsilane
- EC Number:
- 218-657-9
- EC Name:
- (chloromethyl)diethoxymethylsilane
- Cas Number:
- 2212-10-4
- Molecular formula:
- C6H15ClO2Si
- IUPAC Name:
- (2-chloro-1,1-diethoxyethyl)silane
- Test material form:
- liquid
- Details on test material:
- Purity approx. 99% (GC)
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.82
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- Log Kow(version 1.68 estimate): 1.82
SMILES : CLC[Si](OCC)(OCC)C
CHEM : Chloromethyl-diethoxy-methyl silane
MOL FOR: C6 H15 CL1 O2 Si1
MOL WT : 182.72
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 3 | -CH2- [aliphatic carbon] | 0.4911 | 1.4733
Frag | 2 | -O- [oxygen, aliphatic attach] |-1.2566 | -2.5132
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 = 1.8212
Applicant's summary and conclusion
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