Hexadecylamine

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018-12-20

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Please refer to the QMRF and QPRF files provided under the section attached justification.

Qualifier:

according to guideline

Guideline:

other: ECHA Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals

Version / remarks:

May 2008

Deviations:

no

Principles of method if other than guideline:

Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES: CCCCCCCCCCCCCCCCN

Key result

Type:

log Pow

Partition coefficient:

6.73

Temp.:

25 °C

Remarks on result:

other: QSAR predicted value. The substance is within the applicability domain of the model.

KOWWIN Program (v1.68) Results:

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

 

Log Kow(version 1.68 estimate): 6.73

 

SMILES : CCCCCCCCCCCCCCCCN

CHEM  :

MOL FOR: C16 H35 N1

MOL WT : 241.46

 

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	-CH3[aliphatic carbon]	0.5473	0.5473
Frag	15	-CH2- [aliphatic carbon]	0.4911	7.3665
Frag	1	-NH2[aliphatic attach]	-1.4148	-1.4148
Const		Equation Constant		0.2290
Log Kow =				6.7280

 

Conclusions:

Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.73 at 25 °C. The substance is within the applicability domain of the model.

Executive summary:

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency.

Using KOWWIN v1.68 the log Kow of the test item was calculated to be 6.73 at 25 °C (EPI Suite, 2014).

The adequacy of a prediction depends on the following conditions:

a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;

b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;

c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;

d) the (Q)SAR model is relevant for the regulatory purpose.

 

For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.

 

Description of the prediction Model

The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file. 

 

Assessment of estimation domain

The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

from 2020-02-12 to 2020-02-20

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Version / remarks:

27 July 1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

31 May 2008

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Partition coefficient type:

octanol-water

Analytical method:

gas chromatography

mass spectrometry

Key result

Type:

log Pow

Partition coefficient:

> 2.47

Temp.:

20 °C

pH:

7.34

Ratio of solvents (n-octanol : water)	Measured concentration in n-octanol phase (μg/mL)	Measured concentration in aqueous phase (μg/mL)	pH	Recovery
Mean 1:1	1373.2	< 5	7.46	103 %
Mean 1:2	1983.3	< 5	7.34	100 %
Mean 2:1	1016.6	< 5	7.85	102 %

 

Ratio of solvents (n-octanol : water)	Partition coefficient Pow	Log Partition coefficient Log Pow
1:1	274.6	2.44
1:2	396.7	2.60
2:1	203.3	2.31
Mean all	302.6	2.47
Conf. int. (95 %)	71.436	0.103

 

In conclusion, the partition coefficient (Pow) of the test item in an n-octanol - water two-phase system could not unambiguously determined because the concentration in the water phase was below the detection limit. Based on the conditions used in this study, the Pow of the test item was determined to be 302.6 ± 71.436 (95 % confidence interval) using the shake flask method. The log Pow is > 2.47 ± 0.103 (95 % confidence interval).

Conclusions:

The log Pow was determined to be > 2.47.

Executive summary:

A study was conducted according to OECD No. 107 and EU Regulation No 440/2008, Part A, Method A.8. to determine the octanol-water partition coefficient with the flask method. Therefore, three experiments were carried out applying different n-octanol:water ratios (1:1, 1:2 and 2:1). the partition coefficient (Pow) of the test item in an n-octanol:water two-phase system could not unambiguously determined because the concentration in the water phase was below the detection limit. Therefore, the Pow is biased by the initial concentration and the solvent ratio.The log Pow is > 2.47 ± 0.103 (95 % confidence interval) under the test conditions.

Reference 3

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance does not dissolve in water or in octanol

Description of key information

Using KOWWIN v1.68 the logPow of the test item was calculated to be 6.73 at 25 °C. The substance is within the applicability domain of the model (reference 4.7-1).

Key value for chemical safety assessment

Log Kow (Log Pow):

6.73

at the temperature of:

25 °C

Additional information

A study was conducted according to OECD No. 107 and EU Regulation No 440/2008, Part A, Method A.8. to determine the octanol-water partition coefficient with the flask method. Therefore, three experiments were carried out applying different n-octanol:water ratios (1:1, 1:2 and 2:1). The partition coefficient (Pow) of the test item in an n-octanol:water two-phase system could not unambiguously determined because the concentration in the water phase was below the detection limit. The log Pow is > 2.47 ± 0.103 (95 % confidence interval) under the test conditions (reference 4.7-3). The study was waived because the test item is practically insoluble in water as determined in reference 4.8-1 (reference 4.7-2).

The logPow was calculated using KOWWIN v1.68 as part of EPISuite v4.11 from US Environmental Protection Agency. Using KOWWIN v1.68 the log Kow of the test item was calculated to be 6.73 at 25 °C (EPI Suite, 2014). The substance is within the applicability domain of the model. The calculation based on the uncharged molecule (reference 4.7-1).

In conclusion, the study according to OECD No. 107 and EU Regulation No 440/2008, Part A, Method A.8. could not unambiguously determined the log Pow because the concentration in the water phase is below the detection limit. The low solubility of the water leads to methodological limitations. Because the test item is practically insoluble in water also other tests are technically not feasible. Therefore, the study was waived and instead the value of the QSAR prediction was used as key value for chemical safety assessment.