Balmywood

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:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 6.35

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	0.5473	2.1892
Frag	5	-CH2- [aliphatic carbon]	0.4911	2.4555
Frag	1	-CH [aliphatic carbon]	0.3614	0.3614
Frag	4	=CH- or =C< [olefinc carbon]	0.3836	1.5344
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676
Factor	2	Fused aliphatic ring unit correction	-0.3421	-0.6842
Const		Equation Constant		0.2290

 

LogKow = 6.3529

 

Appendix D

 

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
-CH     [aliphatic carbon]	0.3614	16	460	23	3864
=CH- or =C<  [olefinc carbon]	0.3836	10	239	10	1847
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

The following correction factors have been applied:

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

Conclusions:

Calculated LogKow was estimated to be 6.35.

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 6.35.

Reference 2

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 6.94

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	0.5473	2.1892
Frag	5	-CH2- [aliphatic carbon]	0.4911	2.4555
Frag	4	=CH- or =C< [olefinc carbon]	0.3836	1.5344
Frag	2	-tert Carbon [3 or more carbon attach]	0.2676	0.5352
Const		Equation Constant		0.2290

 

LogKow = 6.9433

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
=CH- or =C<  [olefinc carbon]	0.3836	10	239	10	1847
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

 

No correction factors have been applied.

 

Conclusions:

Calculated LogKow was estimated to be 6.94.

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 6.94.

Reference 3

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 4.84

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	0.5473	2.1892
Frag	6	-CH2- [aliphatic carbon]	0.4911	2.9466
Frag	2	=CH- or =C< [olefinc carbon]	0.3836	0.7672
Frag	1	-OH [hydroxy, aliphatic attach]	-1.4086	-1.4086
Frag	3	-tert Carbon [3 or more carbon attach]	0.2676	0.8028
Factor	2	Fused aliphatic ring unit correction	-0.3421	-0.6842
Const		Equation Constant		0.2290

 

Log Kow = 4.8420

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
=CH- or =C<  [olefinc carbon]	0.3836	10	239	10	1847
-OH     [hydroxy, aliphatic attach]	-1.4086	6	187	9	1525
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

 

The following correction factors have been applied:

		Training Set		Validation Set
Correction Factor Descriptor	Coef	Max	Number	Max	Number
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

 

Conclusions:

Calculated LogKow was estimated to be 4.84

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 4.84.

Reference 4

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 6.12

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	0.5473	2.1892
Frag	5	-CH2- [aliphatic carbon]	0.4911	2.4555
Frag	1	-CH [aliphatic carbon]	0.3614	0.3614
Frag	2	=CH- or =C< [olefinc carbon]	0.3836	0.7672
Frag	3	-tert Carbon [3 or more carbon attach]	0.2676	0.8028
Factor	2	Fused aliphatic ring unit correction	-0.3421	-0.6842
Const		Equation Constant		0.2290

 

Log Kow = 6.1209

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
-CH     [aliphatic carbon]	0.3614	16	460	23	3864
=CH- or =C<  [olefinc carbon]	0.3836	10	239	10	1847
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

The following correction factors have been applied:

		Training Set		Validation Set
Correction Factor Descriptor	Coef	Max	Number	Max	Number
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

 

Conclusions:

Calculated LogKow was estimated to be 6.12

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 6.12.

Reference 5

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 6.19

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	0.5473	2.1892
Frag	3	-CH2- [aliphatic carbon]	0.4911	1.4733
Frag	6	Aromatic Carbon	0.2940	1.7640
Frag	2	-tert Carbon [3 or more carbon attach]	0.2676	0.5352
Const		Equation Constant		0.2290

 

 

LogKow = 6.1907

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
Aromatic Carbon	0.2940	24	1790	30	8792
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

 

No correction factors have been applied.

 

Conclusions:

Calculated LogKow was estimated to be 6.19.

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 6.19.

Reference 6

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 4.33

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	0.5473	2.1892
Frag	5	-CH2- [aliphatic carbon]	0.4911	2.4555
Frag	3	-CH [aliphatic carbon]	0.3614	1.0842
Frag	1	-OH [hydroxy, aliphatic attach]	-1.4086	-1.4086
Frag	3	-tert Carbon [3 or more carbon attach]	0.2676	0.8028
Factor	3	Fused aliphatic ring unit correction	-0.3421	-1.0263
Const		Equation Constant		0.2290

 

LogKow = 4.3258

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
-CH     [aliphatic carbon]	0.3614	16	460	23	3864
-OH     [hydroxy, aliphatic attach]	-1.4086	6	187	9	1525
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

 

The following correction factors have been applied:

		Training Set		Validation Set
Correction Factor Descriptor	Coef	Max	Number	Max	Number
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

 

Conclusions:

Calculated LogKow was estimated to be 4.33 .

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 4.33.

Reference 7

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 5.82

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	-CH3 [aliphatic carbon]	0.5473	1.6419
Frag	5	-CH2- [aliphatic carbon]	0.4911	2.4555
Frag	3	-CH [aliphatic carbon]	0.3614	1.0842
Frag	1	=CH2 [olefinic carbon]	0.5184	0.5184
Frag	1	=CH- or =C< [olefinc carbon]	0.3836	0.3836
Frag	2	-tert Carbon [3 or more carbon attach]	0.2676	0.5352
Factor	3	Fused aliphatic ring unit correction	-0.3421	-1.0263
Const		Equation Constant		0.2290

 

LogKow = 5.8215

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
-CH     [aliphatic carbon]	0.3614	16	460	23	3864
=CH2    [olefinic carbon]	0.5184	2	50	4	235
=CH- or =C<  [olefinc carbon]	0.3836	10	239	10	1847
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

 

LogKow = 5.8215

The following correction factors have been applied:

		Training Set		Validation Set
Correction Factor Descriptor	Coef	Max	Number	Max	Number
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

 

Conclusions:

Calculated LogKow was estimated to be 5.82

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 5.82

Reference 8

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 5.74

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	0.5473	2.1892
Frag	4	-CH2- [aliphatic carbon]	0.4911	1.9644
Frag	3	-CH [aliphatic carbon]	0.3614	1.0842
Frag	2	=CH- or =C< [olefinc carbon]	0.3836	0.7672
Frag	2	-tert Carbon [3 or more carbon attach]	0.2676	0.5352
Factor	3	Fused aliphatic ring unit correction	-0.3421	-1.0263
Const		Equation Constant		0.2290

 

LogKow = 5.7429

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
-CH     [aliphatic carbon]	0.3614	16	460	23	3864
=CH- or =C<  [olefinc carbon]	0.3836	10	239	10	1847
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

 

The following correction factors have been applied:

		Training Set		Validation Set
Correction Factor Descriptor	Coef	Max	Number	Max	Number
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

 

Conclusions:

Calculated LogKow was estimated to be 5.74.

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 5.74.

Reference 9

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 6.99

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	3	-CH3 [aliphatic carbon]	0.5473	1.6419
Frag	5	-CH2- [aliphatic carbon]	0.4911	2.4555
Frag	2	-CH [aliphatic carbon]	0.3614	0.7228
Frag	1	=CH2 [olefinic carbon]	0.5184	0.5184
Frag	3	=CH- or =C< [olefinc carbon]	0.3836	1.1508
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676
Const		Equation Constant		0.2290

 

Log Kow = 6.9860

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
-CH     [aliphatic carbon]	0.3614	16	460	23	3864
=CH2    [olefinic carbon]	0.5184	2	50	4	235
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

 

No correction factors have been applied.

 

Conclusions:

Calculated LogKow was estimated to be 6.99.

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 6.99.

Reference 10

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 6.26

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3 [aliphatic carbon]	0.5473	2.1892
Frag	5	-CH2- [aliphatic carbon]	0.4911	2.4555
Frag	4	=CH- or =C< [olefinc carbon]	0.3836	1.5344
Frag	2	-tert Carbon [3 or more carbon attach]	0.2676	0.5352
Factor	2	Fused aliphatic ring unit correction	-0.3421	-0.6842
Const		Equation Constant		0.2290

 

LogKow = 6.2591

 

Appendix D

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH3    [aliphatic carbon]	0.5473	13	1401	20	7413
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
=CH- or =C<  [olefinc carbon]	0.3836	10	239	10	1847
-tert Carbon  [3 or more carbon attach]	0.2676	4	130	8	1381

 

The following correction factors have been applied:

		Training Set		Validation Set
Correction Factor Descriptor	Coef	Max	Number	Max	Number
Fused aliphatic ring unit correction	-0.3421	8	41	8	684

 

Conclusions:

Calculated LogKow was estimated to be 6.26.

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 6.26.

Reference 11

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2022

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:

QSAR prediction:
The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. In addition, the substance investigated matches with the parameters of training set compounds and the result is considered as reliable with restriction.

Reason / purpose for cross-reference:

reference to other study

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR estimation

Partition coefficient type:

octanol-water

Type:

log Pow

Partition coefficient:

ca. 2.29

Remarks on result:

other: pH and temperature not reported

Details on results:

pH and temperature not reported.

Results:

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	2	-CH2- [aliphatic carbon]	0.4911	0.9822
Frag	6	Aromatic Carbon	0.2940	1.7640
Frag	1	-COOH [acid, aliphatic attach]	-0.6895	-0.6895
Const		Equation Constant		0.2290

 

Log Kow = 2.2857

 

Appendix D

 

		Training Set		Validation Set
Fragment Descriptor	Coef	Max	Number	Max	Number
-CH2-   [aliphatic carbon]	0.4911	18	1083	28	7051
Aromatic Carbon	0.2940	24	1790	30	8792
-COOH   [acid, aliphatic attach]	-0.6895	3	126	3	672

No correction factors have been applied.

 

Conclusions:

Calculated LogKow was estimated to be 2.29.

Executive summary:

The partition coefficient of the test substance was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The substance is within the applicability domain (MW, descriptors).

The calculated partition coefficient log Kow is 2.29.

Description of key information

The partition coefficients (LogKow) of the test item based on the LogKow of known constituents is estimated to be in the range between 2.29 and 6.99.

Additional information

No study was conducted on the test chemical iself, as not relevant for an UVCB.

The partition coefficient, LogKow, of the test item was estimated from data on its known constituents (covering almost the 64% of the composition). Data on the known constituents were reliably calculated using the recommended QSAR(EpiSuite). All the constituents fall inside the Applicability domain of the model.

Constituent	LogKow
Thujopsene	6.12
Cedrol	4.33
Cedrene alpha	5.74
Cedrene beta	5.82
Cuparene	6.19
Widdrol	4.84
alpha Chamigrene	6.94
β-himachalene	6.35
Alpha-Pseudowiddrene	6.26
Beta-Acoradiene	6.99
3-phenylpropionic acid	2.29

As the substance is an UVCB the logKow values of the test item will be determined using the lowest and the highest LogKow values of known constituents.