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Partition coefficient

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Reference
Endpoint:
partition coefficient
Remarks:
main constituent with alkyl chain C17
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2017
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 estimation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
7.51
Temp.:
25 °C
Remarks on result:
other: main constituent with alkyl chain C17
Remarks:
The substance is within the applicability domain of the model.

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


 


1. KOWWIN Program (v1.68) Results:


Log Kow(version 1.68 estimate): 7.51


SMILES : CCCCCCCCC=CCCCCCCCC1=NCCN1CCO


MOL FOR: C22 H42 N2 O1


MOL WT : 350.59












































































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


 


2. Applicability Domain of KOWWIN v1.68











































































































































































































































































Model:



KOWWIN v1.68



Substance:



AMINE O



CAS:



95-38-5



SMILES:



CCCCCCCCC=CCCCCCCCC1=NCCN1CCO



Molecular Weight:



350.59



 



 



 



 



 



 



 



 



Molecular weight



Minimum



Maximum



Average



 



 



 



 



Training set



18.02



719.92



199.98



 



 



 



 



Validation set



27.03



991.15



258.98



 



 



 



 



Assessment of molecular weight



Molecular weight within range of training and validation set.



 



 



 



 



 



 



 



Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency



 



 



 



 



 



The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).



 



 



 



Max = maximum number of the fragment or correction factor that occurs in any individual compound



 



 



 



 



Number = the number of individual compounds having the fragment or correction factor in the dataset



 



 



 



 



The training dataset includes a total of 2447 compounds.



 



 



 



 



 



 



The validation dataset includes a total of 10946 compounds.



 



 



 



 



 



 



 



 



 



 



 



 



 



 



Part 1: Fragments



 



 



 



 



 



 



 



Fragment



Descriptor



Coef



Training Set



Validation Set



No. of instances of each fragment for the current substance



 



 



 



Max



Number



Max



Number



.



-CH3



[aliphatic carbon]



0.5473



13



1401



20



7413



1



-CH2-



[aliphatic carbon]



0.4911



18



1083



28



7051



18



C



[aliphatic carbon - No H, not tert]



0.9723



3



242



11



1361



1



=CH- or =C<  



[olefinc carbon]



0.3836



10



239



10



1847



2



-OH



[hydroxy, aliphatic attach]



-1.4086



6



187



9



1525



1



-N<



[aliphatic attach]



-1.8323



4



308



6



2304



1



-N=C



[aliphatic attach]



-0.001



2



166



3



909



1



Part 2: Correction Factors



 



 



 



 



 



 



.



Correction Factor Descriptor



Coef



Training Set



Validation Set



No. of instances of each correction factor for the current substance



Max



Number



Max



Number



.



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



 



-0.6



1



2



1



4



1


Conclusions:
The partion coefficient of test substance was estimated to be log Pow= 7.51 at 25°C.

Description of key information

Estimation of main constituent with alkyl chain C17:


log Pow= 7.51 at 25°C


 

Key value for chemical safety assessment

Log Kow (Log Pow):
7.51
at the temperature of:
25 °C

Additional information

The substance is surface active therefore the study does not need to be conducted. A calculated value for logP as well as details of the calculation method shall be provided according to column 2 of Annex VII of REACH Regulation (EC) No 1907/2006.


The log Pow value was calculaed using KOWWIN (v1.68) module of software EPI Suite v.4.11. The substance is within the applicability domain of the (Q)SAR model.

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