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Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

read-across based on grouping of substances (category approach)

Adequacy of study:

key study

Study period:

From 18 July, 2011 to 26 April, 2012

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

KL2 due to RA

Justification for type of information:

Refer to the Quaternary ammonium salts (QAS) category or section 13 of IUCLID for details on the category justification. The study with the read across substance is considered sufficient to fulfil the information requirements as further explained in the provided endpoint summary.



The boiling point temperature of test substance was determined according to OECD 103 and EU Method A.2 Guidelines, in compliance with GLP (using differential scanning calorimetry) (Möller M, 2012).




The boiling point temperature of test substance was determined according to OECD 103 and EU Method A.2 Guidelines, in compliance with GLP (using differential scanning calorimetry) (Möller M, 2012).

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

other: HPLC-MS

Key result

Type:

log Pow

Partition coefficient:

-0.13

Temp.:

20 °C

Remarks on result:

other: based on solubility in n-octanol/distilled water

Key result

Type:

log Pow

Partition coefficient:

-0.13

Temp.:

20 °C

Remarks on result:

other: based on solubility in n-octanol/buffer solutions

Key result

Type:

log Pow

Partition coefficient:

2.39

Temp.:

20 °C

Remarks on result:

other: based on solubility in n-octanol/critical micelle concentrations

Details on results:

The n-octanol solubility of the test substance as the sum of the solubilities of C8-TMAC, C10-TMAC, C12-TMAC, C14-TMAC, C16-TMAC, C18-TMAC and C18:1-TMAC was 243 g/L (determined at 20.4±0.6°C). According to information supplied by the sponsor, the solubility of the test substance in distilled water and in buffer solutions was 328 g/L (determined at 20.0°C) and the critical micelle concentration is 1 g/L (determined at 20.0 ± 0.1°C).

Hence, the partition coefficients calculated using these solubility values are:
- Based on solubility in distilled water: Pow = 0.74; log Pow = -0.13
- Based on solubility in buffer solutions: Pow = 0.74; log Pow = -0.13
- Based on critical micelle concentration: Pow = 243; log Pow = 2.39

Conclusions:

Based on the results of the read across study, the partition coefficient of the test substance, C12-14 TMAC, can be considered to be 2.39.

Executive summary:

A study was conducted to calculate the partition coefficient of the read across substance, Coco TMAC, according to OECD 107 and EU A.8 guidelines using the quotient of the n-octanol solubility and the water solubility, in compliance with GLP. The n-octanol solubility of the substance as the sum of the solubilities of C8-TMAC, C10-TMAC, C12-TMAC, C14-TMAC, C16-TMAC, C18-TMAC and C18:1-TMAC was determined to be 243 g/L (at 20.4±0.6°C). The solubility of the substance in distilled water and in buffer solutions was 328 g/L (determined at 20.0°C) and the critical micelle concentration was 1 g/L (determined at 20.0 ± 0.1°C).Therefore, the partition coefficient of the substance was calculated to be -0.13, -0.13 and 2.39 at 20°C the quotient of the n-octanol/distilled water, n-octanol/buffer solutions and n-octanol/critical micelle concentrations respectively (Brekelmans, 2012). Based on the results of the read across study, the partition coefficient of the test substance, C12-14 TMAC, can be considered to be 2.39.

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2016

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 limited documentation / justification

Justification for type of information:

See below under 'Overall remarks, attachments' for applicability domain.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Kow values were estimated for the individual components using the fragment constant methodology of the KOWWIN v1.68 program followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Input data for the model: SMILES of the individual constituents:

1. Octyltrimethylammonium chloride (C8): CCCCCCCC[N+](C)(C)C.[Cl-]
2. Decyl-trimethyl ammonium chloride (C10): CCCCCCCCCC[N+](C)(C)C.[Cl-]
3. 1-dodecanaminium, N,N,N-trimethyl-, chloride (C12): CCCCCCCCCCCC[N+](C)(C)C.[Cl-]
4. 1-tetradecanaminium, N,N,N-trimethyl-, chloride (C14): CCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
5. Cetrimonium chloride (C16): CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
6. Trimethyloctadecylammonium chloride (C18): CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]

Key result

Type:

log Pow

Partition coefficient:

ca. 1.52

Remarks on result:

other: based on the weighted average estimations for the individual constituents

Log Kow(version 1.68 estimate): -0.74		Training set	Validation set
	MW	MW	MW
SMILES : CCCCCCCCN(CL)(C)(C)C	ID	719.92	991.5
CHEM  :
MOL FOR: C11 H26 CL1 N1
MOL WT : 207.79
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------		Max Fragments	Max Fragments
Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892	ID	13	20
Frag | 7 | -CH2-  [aliphatic carbon]               | 0.4911 | 3.4377	ID	18	28
Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000	ID	1	1
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001	ID	1	2
Const |    | Equation Constant                        |        | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow  = -0.7440
Log Kow(version 1.68 estimate): 0.24
SMILES : CCCCCCCCCCN(CL)(C)(C)C	MW	MW	MW
CHEM  :	ID	719.92	991.5
MOL FOR: C13 H30 CL1 N1
MOL WT : 235.84
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------		Max Fragments	Max Fragments
Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892	ID	13	20
Frag | 9 | -CH2-  [aliphatic carbon]               | 0.4911 | 4.4199	ID	18	28
Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000	ID	1	1
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001	ID	1	2
Const |    | Equation Constant                        |        | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow  =  0.2382
Log Kow(version 1.68 estimate): 1.22
SMILES : CCCCCCCCCCCCN(CL)(C)(C)C	MW	MW	MW
CHEM  :	ID	719.92	991.5
MOL FOR: C15 H34 CL1 N1
MOL WT : 263.90
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------		Max Fragments	Max Fragments
Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892	ID	13	20
Frag | 11 | -CH2-  [aliphatic carbon]               | 0.4911 | 5.4021	ID	18	28
Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000	ID	1	1
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001	ID	1	2
Const |    | Equation Constant                        |        | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow  =  1.2204
Log Kow(version 1.68 estimate): 2.20
SMILES : CCCCCCCCCCCCCCN(CL)(C)(C)C	MW	MW	MW
CHEM  :	ID	719.92	991.5
MOL FOR: C17 H38 CL1 N1
MOL WT : 291.95
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------		Max Fragments	Max Fragments
Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892	ID	13	20
Frag | 13 | -CH2-  [aliphatic carbon]               | 0.4911 | 6.3843	ID	18	28
Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000	ID	1	1
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001	ID	1	2
Const |    | Equation Constant                        |        | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow  =  2.2026
Log Kow(version 1.68 estimate): 3.18
Experimental Database Structure Match:
Name    : CETRIMONIUM CHLORIDE
CAS Num : 000112-02-7
Exp Log P: 3.23
Exp Ref : POMONA (1987)
SMILES : CCCCCCCCCCCCCCCCN(CL)(C)(C)C	MW	MW	MW
CHEM  :	ID	719.92	991.5
MOL FOR: C19 H42 CL1 N1
MOL WT : 320.01
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------		Max Fragments	Max Fragments
Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892	ID	13	20
Frag | 15 | -CH2-  [aliphatic carbon]               | 0.4911 | 7.3665	ID	18	28
Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000	ID	1	1
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001	ID	1	2
Const |    | Equation Constant                        |        | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow  =  3.1848
Log Kow(version 1.68 estimate): 4.17
SMILES : CCCCCCCCCCCCCCCCCCN(CL)(C)(C)C	MW	MW	MW
CHEM  :	ID	719.92	991.5
MOL FOR: C21 H46 CL1 N1
MOL WT : 348.06
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------		Max Fragments	Max Fragments
Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892	ID	13	20
Frag | 17 | -CH2-  [aliphatic carbon]               | 0.4911 | 8.3487	ID	18	28
Frag | 1 | >N< [+5 valence; single bonds;no H attach]|-6.6000 | -6.6000	ID	1	1
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001	ID	1	2
Const |    | Equation Constant                        |        | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow  =  4.1670

Conclusions:

Based on the estimated values for the individual constituents using KOWWIN v1.68 program (EPISuite v 4.1), the weighted average log Kow of the test substance was calculated to be 1.52.

Executive summary:

The log Kow of the test substance, C12-14 TMAC, was estimated using the atom/fragment constant (AFC) method of KOWWIN v1.68 program (EPISuite v4.1). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the Kow values were estimated for the individual components using the fragment constant methodology of the KOWWIN v1.68 program followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. Using SMILES codes as the input parameter, the log Kow values of the individual constituents were estimated to range between -0.74 to 4.17, leading to a weighted average value of 1.52 (US EPA, 2016). The domain applicability evaluation indicated that the molecular weight and number of instances of fragments were within the maximum values of the training set, hence the estimates are considered to be reliable.

Description of key information

Partition coefficient of the read across substance, Coco TMAC was calculated using the quotient of the n-octanol solubility and the critical micelle concentrations (CMC), according to OECD Guideline 107 and EU Method A.8 (Brekelmans, 2012). 

Key value for chemical safety assessment

Log Kow (Log Pow):

2.39

at the temperature of:

20 °C

Additional information

(based on ratio of n-octanol solubility and CMC of the read across substance). This is supported by a lower weighted average log Kow value of 1.52 estimated for C12 -14 TMAC using KOWWIN v.1.68 of EPISuite v4.1.