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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
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
No test substance information and little information about the method, but method scientifically sound, temperature indicated and precautions were taken not to contaminate the water phases with the octanol phase. Moreover the comparison with two referent substances shows that the study can be considered as valid for this endpoint.
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
1.58
Temp.:
25 °C
Remarks on result:
other: no data available on pH

No more data on results.

Conclusions:
Ethylvanillin has a low potential of bioaccumulation.
Executive summary:

In a study (Bazaco et al, 1989), the partition coefficient of ethylvanillin was measured using the shake flask method.

The log Kow found was 1.58 at 25°C.

In these conditions, ethylvanillin has a low potential of bioaccumulation.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: The method followed OECD guideline 107 but only little information on the test conditions is available.
Qualifier:
equivalent or similar to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
not specified
GLP compliance:
not specified
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
1.61
Temp.:
25 °C
Remarks on result:
other: Experimental value
Details on results:
No information is given about preliminary estimation and the concentrations between different runs of the experiment.
Conclusions:
Ethylvanillin has a low potential of bioaccumulation.
Executive summary:

In a study (Smith et al,2002; Jin, 1998; Dai, 2001), the partition coefficient of ethylvanillin was measured using the shake flask method.

The log Kow found was 1.61 at 28°C.

In these conditions, ethylvanillin has a low potential of bioaccumulation.

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Remarks:
estimated by calculation
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Guideline:
other: calculation method
GLP compliance:
no
Type of method:
other: Calculation method
Partition coefficient type:
other: calculation
Type:
log Pow
Partition coefficient:
1.55

KOWWIN v1.67 was trained with a dataset of 2447 molecules, andhas been tested on an external validation dataset of 10,946 compounds (compounds not included in the training set). The validation set includes a diverse selection of chemical structures that rigorously test the predictive accuracy of any model. It contains many chemicals that are similar in structure to chemicals in the training set, but also many chemicals that are different from and structurally more complex than chemicals in the training set.

Total Training Set Statistics:

number in dataset      = 2447

correlation coef (r2)  = 0.982

standard deviation     = 0.217

absolute deviation     = 0.159

avg Molecular Weight   = 199.98

 

Total Validation Set Statistics:

number in dataset      =10946

correlation coef (r2)  = 0.943

standard deviation     = 0.479

absolute deviation     = 0.356

avg Molecular Weight   = 258.98

Other data on accuracy and domain are available in the "Help" menu of the model.

 

 

Below are the detailed results provided by KOWWIN :

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

Frag

6

Aromatic Carbon

0.2940

1.7640

Frag

1

—OH [hydroxy, aromatic attach]

-0.4802

-0.4802

Frag

1

-CH3   [aliphatic carbon]               

0.5473 

0.5473

Frag

1

-CH2-  [aliphatic carbon]               

0.4911 

0.4911

Frag

1

Ring reaction -> alkyloxy ortho to -OH  

-0.2560 

-0.2560

Frag

1

-O- [oxygen, one aromatic attach]

-0.4664

-0.4664

Frag

1

-CHO [aldehydes, aromatic attach]

-0.2828

-0.2828

Const

 

Equation constant

 

0.2290

 

Log Kow = 1.5460

 

The molecular weight of Ethylvanillin is 166.18 g/mol, hence within the estimation domain of the validation set (27.03 - 991.15 g/mol). All the functional groups are included in the list of descriptors, and the occurrence of each fragment is below the maximum number in the training/validation sets:

 

Fragment Description

Coef

Training Set

Validation Set

Max

Number

Max

Number

Aromatic Carbon

0.2940

24

1790

30

8792

—OH [hydroxy, aromatic attach]

-1.4086

6

187

9

1525

-CH3   [aliphatic carbon]

0.5473 

13

1401

20

7413

-CH2-  [aliphatic carbon]

0.4911 

18

1083

28

7051

Ring reaction -> alkyloxy ortho to -OH  

-0.2560 

2

7

4

40

-O- [oxygen, one aromatic attach]

-0.4664

3

203

5

1770

-CHO [aldehydes, aromatic attach]

-0.2828

1

13

1

54

 

Conclusions:
Ethylvanillin has a low potential of bioaccumulation.

Description of key information

Partition coefficient range: 1.55 to 1.61 at 25°C, from experimental studies and QSAR

Key value for chemical safety assessment

Log Kow (Log Pow):
1.58
at the temperature of:
25 °C

Additional information

Two experimental studies (Bazaco et al., 1989 and Smith et al., 2002) were available and were selected as key studies. Their results gave a log Kow in a range from 1.58 to 1.61 at 25°C.

A calculated value from Kowwin v1.67 gave a log Kow of 1.55, close to experimental data, was selected as supporting studies.