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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Study period:
2013-02-13
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: KOWWIN v.1.67a, a software program that is recommended by ECHA was used to calculate log Kow of the mono-condensation product of 400112.
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculation using the software KOWWIN
GLP compliance:
no
Remarks:
(not applicable)
Type of method:
other: calculation using software KOWWIN
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
7.514
Remarks on result:
other: calculated using KOWWIN

Fragments of the mono-condensation product of 400112 and calculated log Kow using the software KOWWIN

Type

Num

LOGKOW FRAGMENT DESCRIPTION

Coeff

Value

Frag

1

-CH3 [aliphatic carbon]

0.5473

0.5473

 

Frag

18

-CH2- [aliphatic carbon]

0.4911

8.8398

Frag

1

C [aliphatic carbon - No H, not tert]

0.9723

0.9723

Frag

2

=CH- or =C< [olefinc carbon]

0.3836

0.7672

Frag

1

-OH [hydroxy, aliphatic attach]

-1.4086

-1.4086

Frag

1

-N< [aliphatic attach]

-1.8323

-1.8323

Frag

1

-N=C [aliphatic attach]

-0.0010

-0.0010

Factor

1

-C-N=C-N-C- [cyclic] structure correction

-0.6000

-0.6000

Const

 

Equation Constant

 

0.2290

 

 

 

 

Log Kow = 7.5137
Conclusions:
The calculated log Kow of the mono-condensation product of 400112 is 7.5137 (KOWWIN v1.67a)
Executive summary:

The log Kow of the mono-condensation product of 400112 was calculated based on the SMILES code using the software KOWWIN (version 1.67a).

The calculated log Kow was 7.5137. All functional groups or fragments of this compound are represented in the training set.

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
weight of evidence
Study period:
2013-02-13
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: KOWWIN v.1.67a, a software program that is recommended by ECHA was used to calculate log Kow of the di-condensation product of 400112.
Qualifier:
no guideline required
Principles of method if other than guideline:
Calculation using the software KOWWIN
GLP compliance:
no
Remarks:
(not applicable)
Type of method:
other: calculation using software KOWWIN
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
14.808
Remarks on result:
other: calculated using KOWWIN

Fragments of the di-condensation product of 400112 and calculated log Kow using the software KOWWIN

Type

Num

LOGKOW FRAGMENT DESCRIPTION

Coeff

Value

Frag

2

-CH3 [aliphatic carbon]

0.5473

1.0946

Frag

32

-CH2- [aliphatic carbon]

0.4911

15.7152

Frag

1

-CH [aliphatic carbon]

0.3614

0.3614

Frag

1

C [aliphatic carbon - No H, not tert]

0.9723

0.9723

Frag

4

=CH- or =C< [olefinc carbon]

0.3836

1.5344

Frag

1

-OH [hydroxy, aliphatic attach]

-1.4086

-1.4086

Frag

1

-O- [oxygen, aliphatic attach]

-1.2566

-1.2566

Frag

1

-N< [aliphatic attach]

-1.8323

-1.8323

Frag

1

-N=C [aliphatic attach]

-0.0010

-0.0010

Factor

1

-C-N=C-N-C- [cyclic] structure correction

-0.6000

-0.6000

Const

 

Equation Constant

 

0.2290

 

 

 

 

Log Kow = 14.8084
Conclusions:
The calculated log Kow of the di-condensation product of 400112 is 14.8084 (KOWWIN v1.67a)
Executive summary:

The log Kow of the di-condensation product of 400112 was calculated based on the SMILES code using the software KOWWIN (version 1.67a).

The calculated log Kow was 14.8084. All functional groups or fragments of this compound are represented in the training set.

Description of key information

The log Kow of the mono- and di-condensation products of 400112 were calculated based on the SMILES code using the software KOWWIN v1.67a. 
The calculated log Kow were 7.5 and 14.8 for the mono- and di-condensation product.

Key value for chemical safety assessment

Additional information

400112 is a surface active UVCB substance. According to Column 2 of Annex VII Section 7.8 of REACH regulation testing can be omitted, if it is technically not feasible. The current testing protocols are not applicable for surface active substances.

Therefore testing was technically not possible and a computational method was used.

The software program KOWWIN (version 1.67a estimate) recommended by ECHA was used which requires the SMILES code of the respective compounds.

The log Kow of the mono- and di-condensation products of 400112 were calculated. The calculated log Kow for the mono-condensation product was 7.5. The calculated log Kow for the di-condensation product was 14.8.

Therefore the substance is considered as very lipophilic.