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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2019
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Name: O-METHYL-L-DIIODOTHYRONIN
Batch No.: B488840
Manufacturing date: September 25, 2018
Expiry date: September 24, 2020
Storage condition: at room temperature, protected from light
Appearance: white powder
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
>= 2.54 - <= 2.55
Temp.:
25 °C
pH:
ca. 6.5
Conclusions:
In the course of this study the partition coefficient (Pow) of O-METHYL-L-DIIODOTHYRONIN was determined using high performance liquid chromatography.
The determined log Pow: 2.55 ± 0.010 (95 % confidence interval).
The estimated Pow: 353 ± 8 (95 % confidence interval).
Executive summary:

The partition coefficient Pow was determined based on a calibration curve using seven reference items.

The capacity factors (k) were calculated from the dead time and retention times of the reference substances. The log k data of the reference substances were plotted against their log Pow values. The equation of the curve fitted to the calibration points is as follows:

log k = 0.411 * log Pow - 0.810 (Rsq = 0.990)

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
2021
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Qualifier:
no guideline followed
Principles of method if other than guideline:
The partition coefficient log Pow of the test substance was estimated by an Atom/Fragment Contribution Method using the software KOWWIN Version v1.68, contained in the EPI Suite v4.1 programme of the U.S. Environmental Protection Agency.
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES used : COc1ccc(cc1)Oc2c(cc(cc2I)CC(C(=O)O)N)I
Key result
Type:
log Pow
Partition coefficient:
ca. 2.35
Conclusions:
Log Kow (KOWWIN v1.68 estimate) = 2.35
Executive summary:

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) =  2.35

Description of key information

The partition coefficient was determined from the solubilities in water in n-octanol.  

In the course of this study the partition coefficient (Pow) of O-METHYL-L-DIIODOTHYRONIN was determined using high performance liquid chromatography.

The determined log Pow: 2.55 ± 0.010 (95 % confidence interval).

The estimated Pow: 353 ± 8 (95 % confidence interval).

The log Pow is 2.35,  when estimated by QSAR.

Key value for chemical safety assessment

Additional information