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Physical & Chemical properties

Partition coefficient

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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:
2017
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

Constituent 1
Chemical structure
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

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