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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Data is from modelling database
Qualifier:
according to guideline
Guideline:
other: estimated data
Principles of method if other than guideline:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical.
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (IUPAC name): 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)cyclohexan-1-ol
- Molecular formula: C16H28O
- Molecular weight: 236.396 g/mol
- Smiles notation: OC1CCC([C@@H]2[C@@H]3C[C@@H](C(C)(C)[C@@H]3C)C2)CC1
- InChl: 1S/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-15,17H,4-9H2,1-3H3
- Substance type: Organic
- Physical state: liquid
Key result
Type:
log Pow
Partition coefficient:
5.5
Temp.:
25 °C
Remarks on result:
other: other details not known
Details on results:
The LogPow of the test chemical was estimated to be 5.5.

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 5.50

SMILES : OC(CCC(C(C(CC1C2(C)C)C2C)C1)C3)C3

CHEM : Cyclohexanol, 4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)-

MOL FOR: C16 H28 O1

MOL WT : 236.40

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 6 | -CH2- [aliphatic carbon] | 0.4911 | 2.9466

Frag | 6 | -CH [aliphatic carbon] | 0.3614 | 2.1684

Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086

Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676

Factor| 1 | Fused aliphatic ring unit correction |-0.3421 | -0.3421

Const | | Equation Constant | | 0.2290

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

Log Kow = 5.5028

Conclusions:
The estimated logPOW of the test chemical was estimated to be 5.5.
Executive summary:

KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test chemical. The estimated logPOW of the test chemical was estimated to be 5.5. Based on the estimated value, test chemical can be considered to be hydrophobic in nature.

Description of key information

Based on the available data from modeling database EPI suite using the KOWWIN V1.68 programme,the partition coefficient (log Pow) value of the test chemical was estimated to be 5.5. On the basis of this value, test chemicalcan be considered to be hydrophobic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
5.5
at the temperature of:
25 °C

Additional information

Based on the available data in a key study from modeling database EPI suite using the KOWWIN V1.68 programme,the partition coefficient (log Pow) value of the test chemical was estimated to be 5.5. On the basis of this value, test chemicalcan be considered to be hydrophobic in nature.

In a supporting study from modelling database, the partition coefficient (log Pow) value of the test chemical was estimated to be 5.27 ± 0.24.

Additional studyfrommodelling database indicates that the octanol waterpartition coefficient (log Pow) value of the test chemical was estimated to be 5.313 ± 0.243 at 25°C.

Thus, based on the available information, the logPow valueof the test chemical ranges from 5.27 to 5.5, respectively. On the basis of this value, test chemical can be considered to behydrophobic in nature.