3-ethoxy-4-hydroxybenzaldehyde

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

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

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.

Reference 2

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

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.

Reference 3

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.