Reaction products of diphenylamine with nonene, branched

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Remarks:

calculation of representative structure B (mono-C9) with CAS number 27177-41-9

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2011

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

Principles of method if other than guideline:

The calculation was based on fragment method using KOWWIN (v1.67) module of software EPI Suite v4.00
This QSPR software complies with the OECD principles which has been stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318).

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

7.58

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model.

The molecular weight is within range of training and validation set.

KOWWIN Program (v1.68) Results:

==========================

Log Kow(version 1.68 estimate): 7.58

MOL FOR: C21 H29 N1

MOL WT : 295.47

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	1	-CH    [aliphatic carbon]	0.3614	0.3614
Frag	12	Aromatic Carbon	0.2940	3.5280
Frag	1	-N-  [aliphatic N, two aromatic attach]	-0.4657	-0.4657
Frag	1	-tert Carbon [3 or more carbon attach]	0.2676	0.2676
Const		Equation Constant		0.2290

Log Kow  =  7.5828

 

Conclusions:

The partition coefficient of structure B was estimated to be log Pow= 7.58 at 25°C

Reference 2

Endpoint:

partition coefficient

Remarks:

calculation of a representative structure A (di-C9) with CAS number 24925-59-5

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2011

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

Principles of method if other than guideline:

The calculation was based on fragment method using KOWWIN (v1.67) module of software EPI Suite v4.00
The QSPR software complies with the OECD principles which has been stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318).

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Key result

Type:

log Pow

Partition coefficient:

11.87

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model.

Remarks:

.

The molecular weight is within range of training and validation set.

KOWWIN Program (v1.68) Results:

==========================

Log Kow(version 1.68 estimate): 11.87

MOL FOR: C30 H47 N1

MOL WT : 421.72

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	8	-CH3   [aliphatic carbon]	0.5473	4.3784
Frag	6	-CH2-  [aliphatic carbon]	0.4911	2.9466
Frag	2	-CH    [aliphatic carbon]	0.3614	0.7228
Frag	12	Aromatic Carbon	0.2940	3.5280
Frag	1	-N-  [aliphatic N, two aromatic attach]	-0.4657	-0.4657
Frag	2	-tert Carbon [3 or more carbon attach]	0.2676	0.5352
Const		Equation Constant		0.2290

Log Kow  = 11.8743

Conclusions:

The partition coefficient of the structure A (di-C9) was estimated to be log Kow= 11.9 at 25°C

Description of key information

The estimated values of the representative isomers are as follows:

Log Pow of structure A= 11.9 at 25°C

Log Pow of structure B= 7.6 at 25°C

Additional information

The substance is insoluble in water and since the substance is a UVCB thus the log Pow values on representative isomers of the registered substance have been generated by calculation using recommended program KOWWIN module of software EPI Suite.

With respect to the log Pow of the structure B, an isomer with CAS number 27177-41 -9 has been reported a value of 7.25 in the publication of screening assessments which has released by Canadian goverment.