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Physical & Chemical properties

Partition coefficient

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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:
2019
Report Date:
2019

Materials and methods

Test guideline
Qualifier:
according to
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
Name:
Unnamed
Type:
Constituent
Test material form:
liquid
Details on test material:
Purity approx. 99% (GC)

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