Registration Dossier
Registration Dossier
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EC number: 619-816-9 | CAS number: 128446-33-3
Partition coefficient
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:
- 2 008
- 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 substance name:
- -
- EC Number:
- 451-510-9
- EC Name:
- -
- Cas Number:
- 128446-33-3
- Molecular formula:
- C36H42O12(OH)18-y[(C3H6O)nOH]; y=1-10; n=1-4; y x n = 3,7 (average)
- IUPAC Name:
- Reaction products of .alpha.-cyclodextrin and methyloxirane
- Test material form:
- other: calculation
- Details on test material:
- n. a.
Constituent 1
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
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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