Reaction product of mixed triesters of heptanoic acid (n-C7), nonanoic acid (n-C9) and trimethylolpropane (i-C7)

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

15 to 26 April 2003

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

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

Deviations:

not specified

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

not specified

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

not specified

Key result

Type:

Pow

Partition coefficient:

>= 10 400 000

Temp.:

20.5 °C

Remarks on result:

other: pH not specified

Key result

Type:

log Pow

Partition coefficient:

>= 7

Temp.:

20.5 °C

Remarks on result:

other: pH not specified

Details on results:

n-Octanol solubility
0.969 ml n-octanol was added to 1008.8 mg of the test substance in a reaction tube. After shaking, the test substance seemed to mix immediately with the n-octanol phase. The reaction tube was placed on a magnetic stirring device and the mixture was stirred for 1 day. Stirring was performed in a climate room of which the temperature measured continuously using a validated computerised system (Rees Scientific, NJ, USA). The temperature was 20.5 ± 0.4°C during the stirring period.
After 1 day stirring, the test substance was still completely dissolved. Based on this, it was concluded that the n-octanol solubility of Hatcol 2352 is ≥ 1041 g/I at 20.5 ± 0.4°C.

Water solubility
See NOTOX Project 372004 ("Determination of the water solubility of HATCOL 2352").
The water solubility of Hatcol 2352 was determined to be < 0.10 mg/l at 20.5 ± 0.5°C.

Conclusions:

The partition coefficient (n-octanol/water), Pow calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 2352, was determined to be ≥ 10.4*10E6 (log Pow ≥7.0) at 20.5 ± 0.5°C.

Executive summary:

The determination of the partition coefficient (n-octanol/water) of Hatcol 2352 was based on thefollowing guidelines:

OECD guidelines for testing of chemicals no.107: "Partition coefficient (n-octanol/water): Shake Flask Method", Adopted July 27, 1995.

EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: "Partition coefficient", EEC Publication no. L383, December 1992.

The Estimation method was performed for the determination of the partition coefficient(n-octanol/water), P_ow of Hatcol 2352.

 

Estimation method

The n-octanol solubility of Hatcol 2352 at 20.5 ± 0.4°C was determined to be ≥ 1041 g/l.

The water solubility of Hatcol 2352 at 20.5 ± 0.5°C was determined to be < 0.10 mg/I (see NOTOX project 372004).

 

The partition coefficient (n-octanol/water), P_ow calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 2352, was determined to be ≥ 10.4*106 (log P_ow ≥7.0) at 20.5 ± 0.5°C.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

26 February 2003 to 06 March 2003

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

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

Deviations:

not specified

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

not specified

GLP compliance:

yes

Type of method:

other: estimation method

Partition coefficient type:

octanol-water

Analytical method:

other: not required

Key result

Type:

log Pow

Partition coefficient:

>= 6.7

Temp.:

20.3 °C

Remarks on result:

other: pH not specified

Details on results:

1 ml n-octanol was added to 1028.3 mg of the test substance in a reaction tube. After vortexing for 10 seconds, the test substance seemed to mix immediately with the n-octanol phase. The reaction tube was placed on a magnetic stirring device and the mixture was stirred for 1 day.
Stirring was performed in a climate room of which the temperature measured continuously using a validated computerised system (Rees Scientific, NJ, USA). The temperature was 20.2 ± 0.6°C during the stirring period.
After 1 day stirring, the test substance was still completely dissolved. Based on this, it was concluded that the n-octanol solubility of Hatcol3331 is ≥ 1028 g/I at 20.2 ± 0.6°C.

Conclusions:

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol3331, was determined to be ≥ 5.1*10E6 (log Pow ≥ 6.7) at 20.3 ± 0.8°C.

Executive summary:

The determination of the partition coefficient (n-octanol/water) of Hatcol 3331 was based on thefollowing guidelines:

OECD guidelines for testing of chemicals no.107: "Partition coefficient (n-octanol/water): Shake Flask Method", Adopted July 27,1995. EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: "Partition coefficient", EEC Publication no. L383, December 1992.

 

The Estimation method was performed for the determination of the partition coefficient(n-octanol/water), Pow, of Hatco1 3331.

 

Estimation method: The n-octanol solubility of Hatcol 3331 at 20.2 ± 0.6°C was determined to be ≥ 1028 g/l.

The water solubility of Hatcol 3331 at 20.3 ± 0.8°C was determined to be < 0.20 mg/l (see NOTOX project 365052).

 

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubilityand the water solubility of Hatcol 3331, was determined to be ≥ 5.1*10E6 (log Pow ≥ 6.7) at 20.3 ± 0.8°C.

Reference 3

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

15 January to 07 February 2003

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

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

Deviations:

not specified

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

not specified

GLP compliance:

yes

Type of method:

other: estimation method

Partition coefficient type:

octanol-water

Analytical method:

other: estimation method used

Key result

Type:

log Pow

Partition coefficient:

>= 6.7

Temp.:

20 °C

Remarks on result:

other: pH not specified as estimation method used

Key result

Type:

Pow

Partition coefficient:

>= 5 200 000

Temp.:

20 °C

Remarks on result:

other: pH not specified as estimation method used.

Details on results:

n-Octanol solubility: 1 ml n-octanol was added to 1042.9 mg of the test substance in a reaction tube. After vortexing for 10 seconds, the test substance seemed to mix immediately with the n-octanol phase. The reaction tube was placed on a magnetic stirring device and the mixture was stirred for 2 days. Stirring was performed in a climate room of which the temperature measured continuously using a validated computerised system (Rees Scientific, NJ, USA). The temperature was 20.0 ± 0.8°C during the stirring period.
After 2 days stirring, the test substance was still completely dissolved. Based on this, it was concluded that the n-octanol solubility of Hatcol 3344 is ≥ 1042.9 g/I at 20.0 ± 0.8°C.

Water solubility: See NOTOX Project 365535 ("Determination of the water solubility of Hatcol 3344”).
The water solubility of Hatcol 3344 was determined to be < 0.20 mg/ at 20.0 ± 0.8°C.

Partition coefficient (n-octanol/water): The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3344 was determined to be ≥ 5.2*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

Conclusions:

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3344 was determined to be ≥ 5.2*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

Executive summary:

The determination of the partition coefficient (n-octanol/water) of Hatcol 3344 was based on the following guidelines:

OECD guidelines for testing of chemicals no.107: .Partition coefficient (n-octanol/water): ShakeFlask Method", Adopted July27, 1995. EEC directive 92/69 EEC. Part A, Methods for the determination of physico-chemical properties, A.8: partition coefficient-, EEC Publication no. L3B3, December 1992.

The Estimation method was performed for the determination of the partition coefficient (n-octanol/water), Pow, of Hatcol 3344.

 

Estimation method

The n-octanol solubility of Hatcol 3344 at 20.1 ± 0.6°C was determined to be ≥ 1043 g/l.

 

The water solubility of Hatcol 3344 was determined to be < 0.20 mg/ at 20.0 ± 0.8°C (see NOTOX project 365535).

 

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3344 was determined to be ≥ 5.2*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

Reference 4

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

18 December 2002 to 08 February 2003

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

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

Deviations:

not specified

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

not specified

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

not specified

Key result

Type:

log Pow

Partition coefficient:

>= 6.7

Temp.:

20 °C

Remarks on result:

other: pH not specified in the study report.

Details on results:

n-Octanol solubility
1 ml n-octanol was added to 1002.9 mg of the test substance in a reaction tube. After vortexing for 10 seconds, the test substance seemed to mix immediately with the n-octanol phase. The reaction tube was placed on a magnetic stirring device and the mixture was stirred for 1 day.
Stirring was performed in a climate room of which the temperature measured continuously using a validated computerised system (Rees Scientific, NJ, USA). The temperature was 20.0± 0.6°C during the stirring period.
After 1 day stirring, the test substance was still completely dissolved. Based on this, it was concluded that the n-octanol solubility of Hatcol 5236 is ≥ 1003 g/l at 20.0 ± 0.6°C.
Water solubility
See NOTOX Project 365041 (“Determination of the water solubility of HatcoI 5236").
The water solubility of Hatco15236 was determined to be < 0.20 mg/l at 20.0 ± 0.8°C.

Partition coefficient (n-octanol/water)
The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 5236, was determined to be ≥ 5.01*10e6 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

Conclusions:

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 5236, was determined to be ≥ 5.01*10e6 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

Executive summary:

Guidelines

The determination of the partition coefficient (n-octanol/water) of Hatcol 5236 was based on the following guidelines: OECD guidelines for testing of chemicals no.107: .Partition coefficient (n-octanol/water): Shake Flask Method", Adopted July 27,1995. EEC directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.8: .Partition coefficient., EEC Publication no. L363, December 1992.

The Estimation method was performed for the determination of the partition coefficient(n-octanol/water), Pow, of Hatcol 5236.

Estimation method

The n-octanol solubility of Hatcol 5236 at 20.0 ± 0.6°C was determined to be ≥ 1003 g/l.

The water solubility of Hatcol 5236 at 20.0 ± 0.8°C was determined to be < 0.20 mg/l (see NOTOX project 365041).

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 5236, was determined to be ≥ 5.01*10⁶(log Pow ≥ 6.7) at 20.0 ± 0.8°C.

Reference 5

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

February 2014

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

The substance is a UVCB. Standard tests for partition coefficient are intended for single substances and are not appropriate for this complex substance. It is unlikely that a study result would give anything other than a “greater than” limit value of the highest value available in the tests available, which allow for the following ranges:Shake Flask Method: log POW between -2 and 4HPLC method: log POW between 0 and 6Slow-Stirring Method: 5 to 8Conducting one of these tests is likely to give a limit value.On this basis, a QSAR value was determined to be a more appropriate assessment for this substance. An appropriate QPRF is attached below.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

no guideline followed

Principles of method if other than guideline:

KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P. Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations.The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation. KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.The KOWWIN training and validation datasets can be downloaded from the Internet at:http://esc.syrres.com/interkow/KowwinData.htmReferences:Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

GLP compliance:

no

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

9.66

Temp.:

25 °C

Remarks on result:

other: trimethylolpropane tri-ester with 2xC7 acids, 1xC8 acids; MW 484; pH not considered in calculation

Key result

Type:

log Pow

Partition coefficient:

10.15

Temp.:

25 °C

Remarks on result:

other: trimethylolpropane tri-ester with 1xC7 acids, 2xC8 acids; MW 498; pH not considered in calculation

Key result

Type:

log Pow

Partition coefficient:

10.64

Temp.:

25 °C

Remarks on result:

other: trimethylolpropane tri-ester with 2xC7 acids, 1xC10 acids or 3xC7 acids; MW 512; pH not considered in calculation

Key result

Type:

log Pow

Partition coefficient:

11.13

Temp.:

25 °C

Remarks on result:

other: trimethylolpropane tri-ester with 1xC7 acids, 1xC8 acids and 1xC10 acids; MW 526; pH not considered in calculation

Key result

Type:

log Pow

Partition coefficient:

11.62

Temp.:

25 °C

Remarks on result:

other: trimethylolpropane tri-ester with 2xC7 acids, 1xC10 acids; MW 540; pH not considered in calculation

Details on results:

the log Pow was calculated for the most relevant constituents of this UVCB with area % > 10% in the GC-FID chromatogram (see also sections 1.2 and 8)

1. log Pow calculation for component MW 484, present for ca 12.4% (w/w) in Hatcol 1510:

SMILES : CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCC

CHEM  : TMP tri-ester, 2xC7 acids, 1xC8 acids

MOL FOR: C28 H52 O6

MOL WT : 484.72

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892

 Frag | 20 | -CH2-  [aliphatic carbon]               | 0.4911 | 9.8220

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -2.8515

 Frag | 1 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.2676

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  =  9.6563

2. log Pow calculation for component MW 498, present for ca 14.9% (w/w) in Hatcol 1510:

SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCC

CHEM  : TMP tri-ester, 1xC7 acids, 2xC8 acids

MOL FOR: C29 H54 O6

MOL WT : 498.75

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892

 Frag | 21 | -CH2-  [aliphatic carbon]               | 0.4911 | 10.3131

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -2.8515

 Frag | 1 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.2676

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  = 10.1474

3. log Pow calculation for component MW 512, present for ca 15% (w/w) in Hatcol 1510:

SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC

CHEM  : C7 -tri-ester

SMILES : CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCC

CHEM  : TMP tri-ester, 2xC7 acids, 1xC10 acids

MOL FOR: C30 H56 O6

MOL WT : 512.78

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892

 Frag | 22 | -CH2-  [aliphatic carbon]               | 0.4911 | 10.8042

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -2.8515

 Frag | 1 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.2676

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  = 10.6385

4. log Pow calculation for component MW 526, present for ca 20.4% (w/w) in Hatcol 1510:

SMILES : CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCC

CHEM  : TMP tri-ester, 1xC7 acids, 1xC8 acids, 1xC10 acids

MOL FOR: C31 H58 O6

MOL WT : 526.80

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892

 Frag | 23 | -CH2-  [aliphatic carbon]               | 0.4911 | 11.2953

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -2.8515

 Frag | 1 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.2676

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  = 11.1296

5. log Pow calculation for component MW 540, present for ca 12.9% (w/w) in Hatcol 1510:

SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCC

CHEM  : TMP tri-ester, 2xC8 acids, 1xC10 acids

MOL FOR: C32 H60 O6

MOL WT : 540.83

-------+-----+--------------------------------------------+---------+--------

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

 Frag | 4 | -CH3   [aliphatic carbon]               | 0.5473 | 2.1892

 Frag | 24 | -CH2-  [aliphatic carbon]               | 0.4911 | 11.7864

 Frag | 3 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -2.8515

 Frag | 1 | -tert Carbon [3 or more carbon attach]  | 0.2676 | 0.2676

 Const |    | Equation Constant                        |        | 0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow  = 11.6207

Conclusions:

Based on structural features, the log Pow of the components of Hatcol 1510 which are present for more than 10% (w/w) were calculated to be 9.66, 10.15, 10.64, 11.13 and 11.62 using EPISuite 4.11 (estimation with KOWWIN Program (v1.68)). Whilst the high values indicate that the substance in theory could have the potential to bioaccumulate, however the high log Pow is considered to be more a consequence of poor water solubility than a lipophilic tendency and is considered to be not indicative of the tendency to bioaccumulate in lipid tissues of aquatic organisms. This is based in part on an evaluation of literature data which demonstrates a tendency for the Bioconcentration Factor (BCF) to decrease as Log Pow increases above 6. 

Reference 6

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method, peer-reviewed.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables".

GLP compliance:

no

Remarks:

Calculation

Type of method:

other: estimated by calculation

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

16.56

Remarks on result:

other: Temp & pH not required-QSAR calculation

QSAR result; pH and temperatureare not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 7

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Accepted calculation method, peer-reviewed.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Principles of method if other than guideline:

Calculation based on KOWWIN programme v1.68, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.00. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
For further details please see under "Any other information on materials and methods incl. tables".

GLP compliance:

no

Remarks:

Calculation

Type of method:

other: estimated by calculation

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

6.74

Remarks on result:

other: Temp & pH not required-QSAR calculation

QSAR result; pH and temperatureare not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Description of key information

Result determined using the estimation method in accordance with with OECD guideline 107 and EU test guideline A8.

Key value for chemical safety assessment

Log Kow (Log Pow):

7

at the temperature of:

20.5 °C

Additional information

HATCOL 2352

The Estimation method was performed for the determination of the partition coefficient (n-octanol/water), P_owof Hatcol 2352.

Estimation method : The n-octanol solubility of Hatcol 2352 at 20.5 ± 0.4°C was determined to be ≥ 1041 g/l.

The water solubility of Hatcol 2352 at 20.5 ± 0.5°C was determined to be < 0.10 mg/I (see NOTOX project 372004).

The partition coefficient (n-octanol/water), P_owcalculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 2352, was determined to be ≥ 10.4*106 (log P_ow≥7.0) at 20.5 ± 0.5°C.

 

HATCOL 3331 

The Estimation method was performed for the determination of the partition coefficient (n-octanol/water), Pow, of Hatcol 3331.

  Estimation method: The n-octanol solubility of Hatcol 3331 at 20.2 ± 0.6°C was determined to be ≥ 1028 g/l.

The water solubility of Hatcol 3331 at 20.3 ± 0.8°C was determined to be < 0.20 mg/l (see NOTOX project 365052).

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3331, was determined to be ≥ 5.1*10E6 (log Pow ≥ 6.7) at 20.3 ± 0.8°C.

 

HATCOL 3344

The Estimation method was performed for the determination of the partition coefficient (n-octanol/water), Pow, of Hatcol 3344.

Estimation method: The n-octanol solubility of Hatcol 3344 at 20.1 ± 0.6°C was determined to be ≥ 1043 g/l.

The water solubility of Hatcol 3344 was determined to be < 0.20 mg/ at 20.0 ± 0.8°C (see NOTOX project 365535).

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 3344 was determined to be ≥ 5.2*106 (log Pow ≥ 6.7) at 20.0 ± 0.8°C.

 

HATCOL 5236

The Estimation method was performed for the determination of the partition coefficient (n-octanol/water), Pow, of Hatcol 5236.

Estimation method : The n-octanol solubility of Hatcol 5236 at 20.0 ± 0.6°C was determined to be ≥ 1003 g/l.

The water solubility of Hatcol 5236 at 20.0 ± 0.8°C was determined to be < 0.20 mg/l (see NOTOX project 365041).

The partition coefficient (n-octanol/water), Pow, calculated as a quotient of the n-octanol solubility and the water solubility of Hatcol 5236, was determined to be ≥ 5.01*10⁶(log Pow ≥ 6.7) at 20.0 ± 0.8°C.

HATCOL 1510

The log Kow values for the components present at more than 10% (w/w) were estimated using the KOWWIN Program (v1.68).

Based on structural features, the log Kow values for the 5 components of the test substance present at more than 10% (w/w) were calculated to be 9.66, 10.15, 10.64, 11.13 and 11.62.

Hatcol 1765

The log Pow of the substance pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids (CAS 68424 -31 -7) was determined by QSAR calculation with KOWWIN (v1.68) for the two exemplary components covering both ends of the substance specification.

As the result of the second component (C10 tetra: log Pow = 16.56) exceeds the applicability domain of the model, the value is reported as log Pow >10