Carboxylic acids, C5-9

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

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:

Log Kow of Nonanoic Acid was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Nonanoic Acid lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Principles of method if other than guideline:

The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

100% purity. for in silico studies

Analytical method:

other: Qsar calculation

Key result

Type:

log Pow

Partition coefficient:

3.52

Temp.:

25 °C

pH:

7

Remarks on result:

other: The QSAR is valid for ambient temperatures and a neutral pH

The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.

The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.

Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.

The molecular weight of nonanoic acid, one of the main constituents of this substance, lies well within the MW range of the training set.

Conclusions:

log Pow = 3.52

Executive summary:

The log Kow of Nonanoic Acid was estimated to be 3.52.

Log Kow of Nonanoic Acid was estimated using a well defined QSAR, based on an elaborate training database and validation database.

Nonanoic Acid lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

QSAR prediction

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Principles of method if other than guideline:

The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

100% purity. for in silico studies

Analytical method:

other: Qsar calculation

Key result

Type:

log Pow

Partition coefficient:

1.56

Temp.:

25 °C

pH:

7

Remarks on result:

other: The QSAR is valid for ambient temperatures and a neutral pH

The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.

The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.

Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.

The molecular weight of Valeric Acid lies well within the MW range of the training set.

Conclusions:

log Pow = 1.56

Executive summary:

The log Kow of Valeric Acid was estimated to be 1.56.

Log Kow of Valeric Acid

was estimated using a well defined QSAR, based on an elaborate training database and validation database.

Valeric Acid

lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Reference 3

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

QSAR prediction

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Principles of method if other than guideline:

The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

100% purity. for in silico studies

Analytical method:

other: Qsar calculation

Type:

log Pow

Partition coefficient:

2.05

Temp.:

25 °C

pH:

7

Remarks on result:

other: The Qsar results are valid for room temperature and neutral pH

The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.

The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.

Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.

The molecular weight of Hexanoic Acid lies well within the MW range of the training set.

Conclusions:

log Pow = 2.05

Executive summary:

The log Kow of Hexanoic Acid was estimated to be 2.05.

Log Kow of Hexanoic Acid

was estimated using a well defined QSAR, based on an elaborate training database and validation database.

Hexanoic Acid

lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Reference 4

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

QSAR prediction

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Principles of method if other than guideline:

The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

100% purity. for in silico studies

Analytical method:

other: Qsar calculation

Key result

Type:

log Pow

Partition coefficient:

2.54

Temp.:

25 °C

pH:

7

Remarks on result:

other: The QSAR is valid for ambient temperatures and a neutral pH

The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.

The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.

Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.

The molecular weight of Heptanoic Acid lies well within the MW range of the training set.

Conclusions:

log Pow = 2.54

Executive summary:

The log Kow of Heptanoic Acid was estimated to be 2.54.

Log Kow of Heptanoic Acid

was estimated using a well defined QSAR, based on an elaborate training database and validation database.

Heptanoic Acid

lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Reference 5

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

QSAR prediction

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

Principles of method if other than guideline:

The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

100% purity. for in silico studies

Analytical method:

other: Qsar calculation

Key result

Type:

log Pow

Partition coefficient:

3.03

Temp.:

25 °C

pH:

7

Remarks on result:

other: The QSAR is valid for ambient temperatures and a neutral pH

The approach was tested on a training dataset containing 2447 different compounds. The correlation coefficient (R2) equalled 0.982, with a standard deviation of 0.217. The absolute deviation was 0.159.

The validation dataset contained 10,946 different compounds. The correlation coefficient (R2) equalled 0.943, with a standard deviation of 0.479. The absolute deviation equalled 0.356.

Currently there is no universally accepted definition of the model domain, however estimates are less accurate for compounds with a molecular weight that is outside the MW range of the training set. min MW training set 18.02, max MW training set 719.92.

The molecular weight of Octanoic Acid lies well within the MW range of the training set.

Conclusions:

log Pow = 3.03

Executive summary:

The log Kow of Octanoic Acid was estimated to be 3.03.

Log Kow of Octanoic Acid

was estimated using a well defined QSAR, based on an elaborate training database and validation database.

Octanoic Acid

lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Reference 6

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

Log Kow of butylbutirrolactone was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Butylbutirrolactone lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Guideline:

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

Principles of method if other than guideline:

The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

100 % purity for in silico evaluation

Analytical method:

other: Qsar evaluation

Type:

log Pow

Partition coefficient:

1.59

Temp.:

25 °C

pH:

7

Remarks on result:

other: The QSAR is valid for ambient temperatures and a neutral pH

                 Log Kow(version 1.68 estimate): 1.59

SMILES : O=C(OC(C1)CCCC)C1

CHEM   : 2(3H)-Furanone, 5-butyldihydro-

MOL FOR: C8 H14 O2

MOL WT : 142.20

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

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE

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

Frag  |  1  |  -CH3    [aliphatic carbon]                | 0.5473  |  0.5473

Frag  |  5  |  -CH2-   [aliphatic carbon]                | 0.4911  |  2.4555

Frag  |  1  |  -CH     [aliphatic carbon]                | 0.3614  |  0.3614

Frag  |  1  |  -C(=O)O  [ester, aliphatic attach]        |-0.9505  | -0.9505

Factor|  1  |  Cyclic ester  correction                  |-1.0577  | -1.0577

Const |     |  Equation Constant                         |         |  0.2290

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

                                                        Log Kow   =   1.5850

Conclusions:

The log Kow of butylbutirrolactone was estimated to be 1.59.

Log Kow of butylbutirrolactone was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Butylbutirrolactone lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Reference 7

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

Log Kow of Butylvalerolactone was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Butylvalerolactone lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Guideline:

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

Principles of method if other than guideline:

The partition Coefficient is calculated with a QSAR based on a Fragment constant approach. In this approach a molecule is divided in distinct atoms/fragments; For each fragment (depending on the neighbouring groups) a coefficient value is calculated, which are summed together to yield the log P estimate.

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

100% purity for in silico evaluation

Analytical method:

other: Qsar calculation

Type:

log Pow

Partition coefficient:

2.08

Temp.:

25 °C

pH:

7

Remarks on result:

other: The QSAR is valid for ambient temperatures and a neutral pH

                 Log Kow(version 1.68 estimate): 2.08

SMILES : O=C(OC(CC1)CCCC)C1

CHEM   : 2H-Pyran-2-one, 6-butyltetrahydro-

MOL FOR: C9 H16 O2

MOL WT : 156.23

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

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE

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

Frag  |  1  |  -CH3    [aliphatic carbon]                | 0.5473  |  0.5473

Frag  |  6  |  -CH2-   [aliphatic carbon]                | 0.4911  |  2.9466

Frag  |  1  |  -CH     [aliphatic carbon]                | 0.3614  |  0.3614

Frag  |  1  |  -C(=O)O  [ester, aliphatic attach]        |-0.9505  | -0.9505

Factor|  1  |  Cyclic ester  correction                  |-1.0577  | -1.0577

Const |     |  Equation Constant                         |         |  0.2290

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

                                                        Log Kow   =   2.0761

Conclusions:

The log Kow of butylvalerolactone was estimated to be 2.08.

Log Kow of butylvalerolactone was estimated using a well defined QSAR, based on an elaborate training database and validation database.
butylvalerolactone lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Reference 8

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

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:

Log Kow of nonanolide was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Nonanolide lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Guideline:

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

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

100% purity for in silico evaluation

Analytical method:

other: Qsar

Type:

log Pow

Partition coefficient:

2.08

Temp.:

25 °C

pH:

7

Remarks on result:

other: The QSAR is valid for ambient temperatures and a neutral pH

                 Log Kow(version 1.68 estimate): 2.08

SMILES : O=C(OC(C1)CCCCC)C1

CHEM   : 2(3H)-Furanone, dihydro-5-pentyl-

MOL FOR: C9 H16 O2

MOL WT : 156.23

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

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE

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

Frag  |  1  |  -CH3    [aliphatic carbon]                | 0.5473  |  0.5473

Frag  |  6  |  -CH2-   [aliphatic carbon]                | 0.4911  |  2.9466

Frag  |  1  |  -CH     [aliphatic carbon]                | 0.3614  |  0.3614

Frag  |  1  |  -C(=O)O  [ester, aliphatic attach]        |-0.9505  | -0.9505

Factor|  1  |  Cyclic ester  correction                  |-1.0577  | -1.0577

Const |     |  Equation Constant                         |         |  0.2290

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

                                                        Log Kow   =   2.0761

Conclusions:

The log Kow of nonanolide was estimated to be 2.08.

Log Kow of nonanolide was estimated using a well defined QSAR, based on an elaborate training database and validation database.
Nonanolide lies well within the applicability domain of the QSAR, therefore the result of the QSAR is considered to be a realistic estimate of the log Kow.

Description of key information

2.6 at 25 °C

Key value for chemical safety assessment

Log Kow (Log Pow):

2.6

at the temperature of:

25 °C

Additional information

The key value for CSA was derived from the estimated values of the UVCB constituents (nonanoic acid, octanoic acid, heptanoic acid, hexanoic acid and valeric acid and lactones) each of them weighed with the its typical concentration in the legal entity composition.

The obtained value is 2.6