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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 databases
Qualifier:
according to
Guideline:
other: estimated data
Principles of method if other than guideline:
To estimate the octanol water partition coefficient of the test substance +)-Di-p-toluoyl-D-tartaric Acid (CAS no. 32634-68-7) using OPERA V1.02
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: 2,3-bis[(4-methylbenzoyl)oxy]succinic acid
- IUPAC name: (+)-Di-p-toluoyl-D-tartaric Acid
- Molecular formula: C20H18O8
- Molecular weight: 386.3542 g/mole
- Smiles : Cc1ccc(cc1)C(=O)O[C@@H]([C@H](OC(=O)c2ccc(C)cc2)C(=O)O)C(=O)O
- Inchl: 1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22) (H,23,24)/t15-,16-/m0/s1
- Substance type: Organic
- Physical state: Solid powder (white)
Type:
log Pow
Partition coefficient:
2.67
Temp.:
25 °C
Remarks on result:
other: other details not available
Conclusions:
The estimated LogPow of the test substance +)-Di-p-toluoyl-D-tartaric Acid ( CAS no. 32634-68-7) was 2.97 dimensionless.
Executive summary:

The octanol- water partition coefficient of the test substance +)-Di-p-toluoyl-D-tartaric Acid (CAS no. 32634 -68 -7 ) was estimated using OPERA V1.02.

The estimated LogPow of the test substance +)-Di-p-toluoyl-D-tartaric Acid was 2.97 dimensionless. On the basis of log Pow value it can be concluded that test chemicall +)-Di-p-toluoyl-D-tartaric Acid is hydrophilic in nature.

Description of key information

The octanol- water partition coefficient of the test substance+)-Di-p-toluoyl-D-tartaric Acid(CAS no. 32634 -68 -7 ) was estimated using OPERA V1.02.

The estimated LogPow of the test substance+)-Di-p-toluoyl-D-tartaric Acidwas 2.97 dimensionless. On the basis of log Pow value it can be concluded that test chemicall+)-Di-p-toluoyl-D-tartaric Acid is hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
2.97
at the temperature of:
25 °C

Additional information

The octanol- water partition coefficient of the test substance+)-Di-p-toluoyl-D-tartaric Acid(CAS no. 32634 -68 -7 ) was estimated using OPERA V1.02.

The estimated LogPow of the test substance+)-Di-p-toluoyl-D-tartaric Acidwas 2.97 dimensionless. On the basis of log Pow value it can be concluded that test chemicall+)-Di-p-toluoyl-D-tartaric Acid is hydrophilic in nature.