Fatty acids, C9, hexaesters with dipentaerythritol

Surface tension

Administrative data

Endpoint:

surface tension

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because surface activity is not a desired property of the material

the study does not need to be conducted because water solubility is below 1 mg/L at 20°C

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

water solubility

Remarks:

estimated by calculation

Type of information:

(Q)SAR

Remarks:

WATERNT by EPI SUITE v4.1 software

Adequacy of study:

weight of evidence

Study period:

Nov 2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Principles of method if other than guideline:

WATERNT™: Estimates water solubility directly using a "fragment constant" method similar to that used in the KOWWIN™ program.
WATERNT v1.01 uses a "fragment constant" methodology to predict water solubility. 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 solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient

GLP compliance:

no

Remarks:

computer model

Type of method:

other: "Fragment constant" method

Specific details on test material used for the study:

3,5,5 trimethylhexanoic acid hexaesters of Dipentaerythritol
SMILE CC(CC(C)(C)C)CC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C64 H118 O13
MOL WT : 1095.65

Water solubility:

0 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

not measured/tested

Conclusions:

Estimated water solubility at 25 °C and pH 7 is 1E-6 mg/L
The substance is highly insoluble in water (<<0.1 mg/L)

Executive summary:

A study was conducted to evaluate the water solubility of the tests substance according to EPI SUITE (waternt). It is expected that the substance is highly insoluble in water (<<0.1 mg/L)

Cross-reference 2

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

water solubility

Remarks:

estimated by calculation

Type of information:

(Q)SAR

Remarks:

WATERNT by EPI Suite v4.1 software

Adequacy of study:

weight of evidence

Study period:

Nov 2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Qualifier:

according to guideline

Guideline:

other: WATERNT EpiSuite

Principles of method if other than guideline:

WATERNT v1.01 uses a "fragment constant" methodology to predict water solubility. 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 solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient

GLP compliance:

no

Type of method:

other: "Fragment constant" method

Specific details on test material used for the study:

Hexaesters of dipentaerythritol, with one molecule valeric acid and five molecules 3,5,5 trimethylhexanoic acid
SMILE CCCCC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C
MOL FOR: C60 H110 O13
MOL WT : 1039.54

Water solubility:

0 mg/L

Temp.:

25 °C

pH:

7

Conclusions:

Estimated water solubility at 25 °C and pH 7 is 1E-6 mg/L
The substance is highly insoluble in water (<<0.1 mg/L)

Executive summary:

A study was conducted to evaluate the water solubility of the tests substance according to EPISUITE (waternt). It is expected that the substance is highly insoluble in water (<<0.1 mg/L)

Cross-reference 3

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

Nov 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Qualifier:

according to guideline

Guideline:

other: The substance is highly insoluble in water (<<0.1 mg/L)

Version / remarks:

calculation model

Deviations:

no

Principles of method if other than guideline:

WATERNT v1.01 uses a "fragment constant" methodology to predict water solubility. 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 solubility estimate. We call WATERNT’s methodology the Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups in WATERNT were derived by multiple regression of 1000 reliably measured water solubility values.
The exact same methodology is used in the KOWWIN Program (estimation of octanol water partition coefficient

GLP compliance:

no

Remarks:

calculation model

Type of method:

other: fragments method

Water solubility:

0 mg/L

Temp.:

25 °C

pH:

7

Remarks on result:

not measured/tested

Details on results:

Water Sol (v1.01 est): 1.0115e-006 mg/L

SMILES : O=C(CC(C)CC(C)(C)C)OCC(COC(=O)CC(C)CC(C)(C)C)(COC(=O)CCCCCC)COCC(COC(
=O)CC(C)CC(C)(C)C)(COC(=O)CC(C)CC(C)(C)C)COC(=O)CCCC
CHEM :
MOL FOR: C58 H106 O13
MOL WT : 1011.48
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 18 | -CH3 [aliphatic carbon] |-0.3213 | -5.7829
Frag | 24 | -CH2- [aliphatic carbon] |-0.5370 |-12.8885
Frag | 4 | -CH [aliphatic carbon] |-0.5285 | -2.1141
Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746
Frag | 6 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 3.4545
Frag | 6 | -tert Carbon [3 or more carbon attach] |-0.5774 | -3.4641
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE | | Minimum Solubility (log S = -12.00) Applied! |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =1.0115e-006

Conclusions:

Estimated water solubility at 25 °C and pH 7 is 1E-6 mg/L
The substance is highly insoluble in water (<<0.1 mg/L)

Executive summary:

A study was conducted to evaluate the water solubility of the tests substance according to EPISUITE (waternt). It is expected that the substance is highly insoluble in water (<<0.1 mg/L)