Esterification products of Guerbet alcohols, C24-26, branched and cyclic with benzene-1,2,4-tricarboxylic acid 1,2-anhydride (3:1)

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

1. SOFTWARE
EPISuite (v4.11)
2. MODEL (incl. version number)
KOWWIN v1.68
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES 1: CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
SMILES 2: CCCC(C)CCCCC(C)CC(CCCC(C)CCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCC(C)CCCCCC)CCCCC(C)CCCCCC)C(=O)OCC(CCCC(C)CCCCC)CCC(C)CCCCC(C)CC
SMILES 3: C2CCCCC2CCCCC(CCCCCCC3CCCCC3)COC(=O)c4cc(c(cc4)C(=O)OCC(CCCCCCC5CCCCC5)CCCC6CCCCCC6)C(=O)OCC(CCCCCCC7CCCCC7)CCCC1CCCCCC1
SMILES 4: CCCCCCCCCCCCCC(CCCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCCC)CCCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCCC)CCCCCCCCCCCCC
SMILES 5: CCCCCC(C)CCCC(C)CC(CCCC(C)CCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCC(C)CCCCCC)CCC(C)CCCCC(C)CCC)C(=O)OCC(CCCC(C)CCCCCC)CC(C)CCCCCC(C)CCC
SMILES 6: C2CCCCC2CCCCCC(CCCCCCCC3CCCCC3)COC(=O)c4cc(c(cc4)C(=O)OCC(CCCCCCCC5CCCCC5)CCCCC6CCCCCC6)C(=O)OCC(CCCCCCCC7CCCCC7)CCCCCC1CCCCC1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
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.  Users unfamiliar with SMILES notations can consult the document "A Brief Description of SMILES Notation" (accessed by pressing the F1 key or selecting "Help" from the program menu).  SMILES can be entered into KOWWIN by several methods (see Section 5.1).  Structures in scientific file formats other than SMILES notations can be imported directly into KOWWIN see (section 5.3).
The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation.  A journal article by Meylan and Howard (1995) describes the program methodology. Section 6.1 of this User’s Guide briefly discusses the "fragment constant" methodology of KOWWIN.  The accuracy of KOWWIN is described in Section 6.2.
The octanol-water partition coefficient is a physical property used extensively to describe a chemical's lipophilic or hydrophobic properties.  It is the ratio of a chemical's concentration in the octanol-phase to its concentration in the aqueous phase of a two-phase system at equilibrium.  Since measured values range from less than 10-4 to greater than 10+8 (at least 12 orders of magnitude), the logarithm (log P) is commonly used to characterize its value.  Log P is a valuable parameter in numerous quantitative structure-activity relationships (QSAR) that have been developed for the pharmaceutical, environmental, biochemical and toxicological sciences.  For example, additional estimation programs available in the EPI Suite (WSKOWWIN, BCFBAF, KOAWIN, ECOSAR and DERMWIN) use KOWWIN’s estimation methodology and experimental log P database retrieval system to predict water solubilities, bioconcentration-bioaccumulation, octanol-air partition coefficients, aquatic toxicity and dermal permeability coefficients, respectively (Meylan et al, 1996, 1999; Meylan and Howard, 2005, USEPA, 1992).
5. APPLICABILITY DOMAIN
According to the KOWWIN documentation, there is currently no universally accepted definition of model domain. However, the documentation does provide information for reliability of the calculations. Estimates will possibly be less accurate for compounds that 1) have a MW outside the ranges of the training set compounds and 2) and/or that have more instances of a given fragment than the maximum for all training set compounds. It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed. Overall, measures of goodness-of-fit and robustness and predictivity are as follows:
Total Training Set Statistics: Number of substances in dataset = 2447, Correlation coef (r2) = 0.982, Standard deviation = 0.217, Absolute deviation = 0.159, Avg. Molecular Weight = 199.98.
Training Set Estimation Error: within ≤ 0.10 - 45.0%, within ≤0.20 - 72.5%, within ≤ 0.40 - 92.4%, within ≤ 0.50 - 96.4%, within ≤ 0.60 - 98.2%.
In general, the intended application domain for all models embedded in EPISuite is organic chemicals. Specific compound classes, besides organic chemicals, require additional correction factors. Indicators for the general applicability of the KOWWIN model are the molecular weight of the target substance and the identified number of individual fragments in comparison to the training set. The training set molecular weights are within the range of 18.02 - 719.92 with an average molecular weight of 199.98 (Validation set molecular weights: 27.03 - 991.15 and average of 258.98).
The molecular weights of the six representative compounds range from 1208.0 to 1304.26 g/mole, which exceeds the upper range of both the training set and the validation set compounds. However for the 103 validation set compounds that exceed the regression domain, the estimations are still reasonable, with the r2 values for outside the MW range estimates being 0.879. Thus, the estimated logKow can be used in context with other information and for risk assessment.
The maximum number of instances of that fragment in any of the 2447 training set compounds and 10946 validation set compounds (the minimum number of instances is of course zero, since not all compounds had every fragment) are available in the model documentation. The following numbers of fragments were found in one of the representative target chemicals as an example (cyclic C24 Guerbet alcohols based), the respective maximum training set numbers for each fragment are given in the last column:
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE | Max. number training set (validation set) |
-------+-----+--------------------------------------------+---------+--------
Frag | 63 | -CH2- [aliphatic carbon] | 0.4911 | 30.9393 | 18 (28)
Frag | 9 | -CH [aliphatic carbon] | 0.3614 | 3.2526 | 16 (23)
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640 | 24(30)
Frag | 3 | -C(=O)O [ester, aromatic attach]|-0.7121 | -2.1363 | 2(2)
Const | | Equation Constant | | 0.2290 |
-------+-----+--------------------------------------------+---------+--------
Out of the four identified fragments, the numbers of the -CH2- (aliphatic carbon) exceeded the maximum number found in both the training set and the validation set substances, the numbers of the -C(=O)O (ester, aromatic attach) fragments slightly exceeded the maximum numbers found in both the training set and the validation set substances, while the numbers of the other two fragments were within the maximum numbers found in both the training set and the validation set substances.
Furthermore, the external validation set of 10946 compounds contains 372 compounds that exceed the domain of instances of a given fragment maximum for all training set compounds. Nevertheless, the following accuracy statistics were obtained for these compounds: correlation coefficient (r2) = 0.939, standard deviation = 0.731, absolute deviation = 0.564, average MW = 460.0. In addition to the fragment identification, no correction factors had to be applied.
As a result, the logKow estimations for the six representative substances would be considered valid, even though some estimations were extrapolated beyond the domain of instances of a given fragment maximum for all training set compounds.

6. ADEQUACY OF THE RESULTS
Based on the experimental difficulties for certain compound classes, the KOWWIN calculations are fit for the purpose of identifying a certain partition coefficient range. In the case of the underlying representative target substances, the calculated logKow values are considered to be adequate for the purpose of classification, labelling and/or risk assessment. This is based on the fact that out of the 10,946 compounds in the validation set compounds, there are 372, 103, and 75 compounds exceeding the fragment instance, molecular weight, and both fragment instance and molecular weight domains, respectively. For the compounds that exceed the regression domain, the r2 values for the fragment instance, molecular weight, and both fragment instance and molecular weight domains are 0.939, 0.879, and 0.879, respectively, which clearly indicates that the method in EPISuite (v 4.11) for logKow estimates is robust and reliable, even for those compounds whose estimations were extrapolated beyond the regression domain.
The estimated logKow values (calculation based on fragment contribution) ranged from 34.05 to 38.11.
The representative SMILES notations used for the predictions were:
SMILES 1: CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
SMILES 2: CCCC(C)CCCCC(C)CC(CCCC(C)CCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCC(C)CCCCCC)CCCCC(C)CCCCCC)C(=O)OCC(CCCC(C)CCCCC)CCC(C)CCCCC(C)CC
SMILES 3: C2CCCCC2CCCCC(CCCCCCC3CCCCC3)COC(=O)c4cc(c(cc4)C(=O)OCC(CCCCCCC5CCCCC5)CCCC6CCCCCC6)C(=O)OCC(CCCCCCC7CCCCC7)CCCC1CCCCCC1
SMILES 4: CCCCCCCCCCCCCC(CCCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCCC)CCCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCCC)CCCCCCCCCCCCC
SMILES 5: CCCCCC(C)CCCC(C)CC(CCCC(C)CCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCC(C)CCCCCC)CCC(C)CCCCC(C)CCC)C(=O)OCC(CCCC(C)CCCCCC)CC(C)CCCCCC(C)CCC
SMILES 6: C2CCCCC2CCCCCC(CCCCCCCC3CCCCC3)COC(=O)c4cc(c(cc4)C(=O)OCC(CCCCCCCC5CCCCC5)CCCCC6CCCCCC6)C(=O)OCC(CCCCCCCC7CCCCC7)CCCCCC1CCCCC1
The KOWWIN predicted partition coefficient values are considered valid and fit for the purpose of classification, labelling and/or risk assessment.

Documentation of the KOWWIN model is provided in the following references:
Akamatsu, M., Y. Yoshida, H. Nakamura, M. Asao, H. Iwamura and T. Fujita. 1989. Hydrophobicity of di- and tripeptides having un-ionizable side-chains and correlation with substituent and structural parameters. Quant. Struct.-Act. Relat. 8: 195-203.
Akamatsu, M., S.I. Okutani, K. Nakao, N.J. Hong and T. Fujita. 1990. Hydrophobicity of N-acetyl, diandtripeptide amides having unionizable side chains and correlation with substituent and structural parameters. Quant. Struct.Act. Relat., 9: 189-194.
Akamatsu, M. and T. Fujita. 1992. Quantitative analyses of hydrophobicity of di- to pentapeptides having nonionizable side chains with substituent and structural parameters, J. Pharm. Sci. 81: 164-174.
Barbato, F., G. Caliendo, M.I. LaRotonda, P. Morrica, C. Silipo and A. Vittoria. 1990. Relationships between octanol-water partition data, chromatographic indexes and their dependence on pH in a set of beta-adrenoceptor blocking agents. Farmaco, 45:, 647-663.
Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave.,Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)
Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
Hansch. C., A. Leo and D. Hoekman. 1995. Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Professional Reference Book. Washington, DC: American Chemical Society.
Howard, P.H. and M. Neal. 1992. Dictionary of Chemical Names and Synonyms. Lewis Publishers, Chelsea, MI (ISBN 0-87371-396-6)
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.
Meylan, W.M. P.H. Howard and R.S. Boethling. 1996. Improved method for estimating water solubility from octanol/water partition coefficient. Environ. Toxicol. Chem. 15: 100-106.
Meylan, WM, Howard, PH, Boethling, RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient, Environ. Toxicol. Chem. 18(4):664-672.
Meylan, W.M. and P.H. Howard. 2005. Estimating octanol-air partition coefficients with octanol-water partition coefficients and Henry's law constants. Chemosphere 61:640-644.
Morrison, R.T. and R.N. Boyd. 1973. Organic Chemistry. Third Ed., Boston, MA: Allyn and Bacon, Inc.p. 1133-38.
Nieder, M., W. Stroesser and J. Kappler. 1987. Octanol/buffer partition coefficients of different betablockers", Arzneim.- Forsch., 37: 549-550.
Ribo, J.M. 1988. The octanol/water partition coefficient of the herbicide chlorsulfuron as a function of pH. Chemosphere 17: 709-15.

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92.

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

SMILES1 : CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
CHEM : Tris(2-decyltetradecyl) 1,2,4-benzenetricarboxylate
MOL FOR: C81 H150 O6
MOL WT : 1220.10

SMILES2 : CCCC(C)CCCCC(C)CC(CCCC(C)CCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCC(C)CCCCCC)CCCCC(C)CCCCCC)C(=O)OCC(CCCC(C)CCCCC)CCC(C)CCCCC(C)CC
CHEM : Branched C24 Guerbet alcohols based
MOL FOR: C81 H150 O6
MOL WT : 1220.10

SMILES3 : C2CCCCC2CCCCC(CCCCCCC3CCCCC3)COC(=O)c4cc(c(cc4)C(=O)OCC(CCCCCCC5CCCCC5)CCCC6CCCCCC6)C(=O)OCC(CCCCCCC7CCCCC7)CCCC1CCCCCC1
CHEM : Cyclic C24 Guerbet alcohols based
MOL FOR: C81 H138 O6
MOL WT : 1208.00

SMILES4 : CCCCCCCCCCCCCC(CCCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCCC)CCCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCCC)CCCCCCCCCCCCC
CHEM : C26 Guerbet alcohols based
MOL FOR: C87 H162 O6
MOL WT : 1304.26

SMILES5 : CCCCCC(C)CCCC(C)CC(CCCC(C)CCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCC(C)CCCCCC)CCC(C)CCCCC(C)CCC)C(=O)OCC(CCCC(C)CCCCCC)CC(C)CCCCCC(C)CCC
CHEM : Branched C26 Guerbet alcohols based
MOL FOR: C87 H162 O6
MOL WT : 1304.26

SMILES6 : C2CCCCC2CCCCCC(CCCCCCCC3CCCCC3)COC(=O)c4cc(c(cc4)C(=O)OCC(CCCCCCCC5CCCCC5)CCCCC6CCCCCC6)C(=O)OCC(CCCCCCCC7CCCCC7)CCCCCC1CCCCC1
CHEM : Cyclic C26 Guerbet alcohols based
MOL FOR: C87 H150 O6
MOL WT : 1292.16

Key result

Type:

log Pow

Partition coefficient:

35.16

Remarks on result:

other: QSAR predicted value

Key result

Type:

log Pow

Partition coefficient:

34.58

Remarks on result:

other: QSAR predicted value

Key result

Type:

log Pow

Partition coefficient:

34.049

Remarks on result:

other: QSAR predicted value

Key result

Type:

log Pow

Partition coefficient:

38.111

Remarks on result:

other: QSAR predicted value

Key result

Type:

log Pow

Partition coefficient:

37.449

Remarks on result:

other: QSAR predicted value

Key result

Type:

log Pow

Partition coefficient:

36.995

Remarks on result:

other: QSAR predicted value

Details on results:

Log Kow(version 1.68 estimate): 35.16

SMILES1 : CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCC)CCCCCCCCCCCC
CHEM : Tris(2-decyltetradecyl) 1,2,4-benzenetricarboxylate
MOL FOR: C81 H150 O6
MOL WT : 1220.10
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 63 | -CH2- [aliphatic carbon] | 0.4911 | 30.9393
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 3 | -C(=O)O [ester, aromatic attach] |-0.7121 | -2.1363
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 35.1640
Log Kow(version 1.68 estimate): 34.58

SMILES2 : CCCC(C)CCCCC(C)CC(CCCC(C)CCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCC(C)CCCCCC)CCCCC(C)CCCCCC)C(=O)OCC(CCCC(C)CCCCC)CCC(C)CCCCC(C)CC
CHEM : Branched C24 Guerbet alcohols based
MOL FOR: C81 H150 O6
MOL WT : 1220.10
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 14 | -CH3 [aliphatic carbon] | 0.5473 | 7.6622
Frag | 47 | -CH2- [aliphatic carbon] | 0.4911 | 23.0817
Frag | 11 | -CH [aliphatic carbon] | 0.3614 | 3.9754
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 3 | -C(=O)O [ester, aromatic attach] |-0.7121 | -2.1363
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 34.5760
Log Kow(version 1.68 estimate): 34.05

SMILES3 : C2CCCCC2CCCCC(CCCCCCC3CCCCC3)COC(=O)c4cc(c(cc4)C(=O)OCC(CCCCCCC5CCCCC5)CCCC6CCCCCC6)C(=O)OCC(CCCCCCC7CCCCC7)CCCC1CCCCCC1
CHEM : Cyclic C24 Guerbet alcohols based
MOL FOR: C81 H138 O6
MOL WT : 1208.00
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 63 | -CH2- [aliphatic carbon] | 0.4911 | 30.9393
Frag | 9 | -CH [aliphatic carbon] | 0.3614 | 3.2526
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 3 | -C(=O)O [ester, aromatic attach] |-0.7121 | -2.1363
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 34.0486
Log Kow(version 1.68 estimate): 38.11

SMILES4 : CCCCCCCCCCCCCC(CCCCCCCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCCCCCCCCC)CCCCCCCCCCCCC)C(=O)OCC(CCCCCCCCCCC)CCCCCCCCCCCCC
CHEM : C26 Guerbet alcohols based
MOL FOR: C87 H162 O6
MOL WT : 1304.26
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 6 | -CH3 [aliphatic carbon] | 0.5473 | 3.2838
Frag | 69 | -CH2- [aliphatic carbon] | 0.4911 | 33.8859
Frag | 3 | -CH [aliphatic carbon] | 0.3614 | 1.0842
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 3 | -C(=O)O [ester, aromatic attach] |-0.7121 | -2.1363
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 38.1106
Log Kow(version 1.68 estimate): 37.45

SMILES5 : CCCCCC(C)CCCC(C)CC(CCCC(C)CCCCCC)COC(=O)c1ccc(c(c1)C(=O)OCC(CCCC(C)CCCCCC)CCC(C)CCCCC(C)CCC)C(=O)OCC(CCCC(C)CCCCCC)CC(C)CCCCCC(C)CCC
CHEM : Branched C26 Guerbet alcohols based
MOL FOR: C87 H162 O6
MOL WT : 1304.26
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 15 | -CH3 [aliphatic carbon] | 0.5473 | 8.2095
Frag | 51 | -CH2- [aliphatic carbon] | 0.4911 | 25.0461
Frag | 12 | -CH [aliphatic carbon] | 0.3614 | 4.3368
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 3 | -C(=O)O [ester, aromatic attach] |-0.7121 | -2.1363
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 37.4491
Log Kow(version 1.68 estimate): 37.00

SMILES6 : C2CCCCC2CCCCCC(CCCCCCCC3CCCCC3)COC(=O)c4cc(c(cc4)C(=O)OCC(CCCCCCCC5CCCCC5)CCCCC6CCCCCC6)C(=O)OCC(CCCCCCCC7CCCCC7)CCCCCC1CCCCC1
CHEM : Cyclic C26 Guerbet alcohols based
MOL FOR: C87 H150 O6
MOL WT : 1292.16
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 69 | -CH2- [aliphatic carbon] | 0.4911 | 33.8859
Frag | 9 | -CH [aliphatic carbon] | 0.3614 | 3.2526
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 3 | -C(=O)O [ester, aromatic attach] |-0.7121 | -2.1363
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 36.9952

KOWWIN predicted that representative structures of Esterification products of Guerbet alcohols, C24 -26, branched and cyclic with benzene-1,2,4 -tricarboxylic acid 1,2 -anhydride hava Log Kow(version 1.68 estimate) values ranging from 34.05 to 38.11.

Executive summary:

KOWWIN predicted that representative structures of Esterification products of Guerbet alcohols, C24 -26, branched and cyclic with benzene-1,2,4 -tricarboxylic acid 1,2 -anhydride have Log Kow(version 1.68 estimate) values ranging from 34.05 to 38.11. Even though the assessed structures are outside the model domain, the estimated log Kow values can still be considered indicative of low bioaccumulation, considering the molecular size, weight and structure.

Description of key information

The constituents of Esterification products of Guerbet alcohols, C24-26, branched and cyclic with benzene-1,2,4-tricarboxylic acid 1,2-anhydride have Log Kow(version 1.68 estimate) values ranging from 34.05 to 38.11. The substance and its isomers can be considered to have logKow values far above 10.

Key value for chemical safety assessment

Log Kow (Log Pow):

34.05

at the temperature of:

25 °C

Additional information

KOWWIN predicted that representative structures of Esterification products of Guerbet alcohols, C24 -26, branched and cyclic with benzene-1,2,4 -tricarboxylic acid 1,2 -anhydride have Log Kow(version 1.68 estimate) values ranging from 34.05 to 38.11.