Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: calculated data, internationally accepted method

Data source

Reference
Reference Type:
other: Calculation
Title:
Unnamed
Year:
2008
Report Date:
2008

Materials and methods

Principles of method if other than guideline:
The calculation was performed using KOWWIN v.1.67 (U.S. Environmental Protection Agency)
on a personal computer running Windows XP. The structure is 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:
other: Calculation program
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
other: calculation
Details on test material:
n. a.

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
-9.89
Remarks on result:
not determinable because of methodological limitations
Key result
Type:
log Pow
Partition coefficient:
-10.6
Remarks on result:
not determinable because of methodological limitations
Details on results:
Cavasol W6 HP with 3 hydroxypropyl groups: -9.89
Cavasol W6 HP with 4 hydroxypropyl groups: -10.60
3 and 4 are the highest substitition products in Cavasol W6 HP

Any other information on results incl. tables

Cavasol W6 HP with 3 hydroxypropyl-groups

SMILES : C1(OC7C(C(C1OC2C(C(C(C(O2)COCC(C)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC

C(C)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O7)O)O)O)O)O)O)O)O)O)O)O)O)CO

CC(C)O

CHEM :

MOL FOR: C45 H78 O33

MOL WT : 1147.10

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419

Frag | 9 | -CH2- [aliphatic carbon] | 0.4911 | 4.4199

Frag | 33 | -CH [aliphatic carbon] | 0.3614 | 11.9262

Frag | 18 | -OH [hydroxy, aliphatic attach] |-1.4086 |-25.3548

Frag | 15 | -O- [oxygen, aliphatic attach] |-1.2566 |-18.8490

Factor| 6 | C-O-C-O-C structure correction | 0.5036 | 3.0216

Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064

Factor| 2 | Fused aliphatic ring unit correction |-0.3421 | -0.6842

Factor| 9 | -O-C(-C-HO)-C-O- structure correction | 0.8500 | 7.6500

Factor| 6 | C-O-C(-C-OH)-O-C correction | 0.9500 | 5.7000

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = -9.8930

Cavasol W6 HP with 4 hydroxypropyl-groups

Log Kow(version 1.67 estimate): -10.60

SMILES : C1(OC7C(C(C1OC2C(C(C(C(O2)COCC(C)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)COC

C(C)O)OC5C(C(C(C(O5)COCC(C)O)OC6C(C(C(C(O6)CO)O7)O)O)O)O)O)O)O)O)O)O)

O)O)COCC(C)O

CHEM :

MOL FOR: C48 H84 O34

MOL WT : 1205.18

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 4 | -CH3 [aliphatic carbon] | 0.5473 | 2.1892

Frag | 10 | -CH2- [aliphatic carbon] | 0.4911 | 4.9110

Frag | 34 | -CH [aliphatic carbon] | 0.3614 | 12.2876

Frag | 18 | -OH [hydroxy, aliphatic attach] |-1.4086 |-25.3548

Frag | 16 | -O- [oxygen, aliphatic attach] |-1.2566 |-20.1056

Factor| 6 | C-O-C-O-C structure correction | 0.5036 | 3.0216

Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064

Factor| 2 | Fused aliphatic ring unit correction |-0.3421 | -0.6842

Factor| 8 | -O-C(-C-HO)-C-O- structure correction | 0.8500 | 6.8000

Factor| 6 | C-O-C(-C-OH)-O-C correction | 0.9500 | 5.7000

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = -10.5998

Applicant's summary and conclusion