Registration Dossier
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EC number: 252-091-3 | CAS number: 34562-31-7
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2016
- 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
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimated data are obtained from a reliable (Q)SAR program developed and validated by the United States Environmental Protection Agency (U.S. EPA). This program is included in the OECD (Q)SAR Toolbox for use in filling REACH data gaps.
- GLP compliance:
- no
- Type of method:
- other: (Q)SAR
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- CAS Number: 34562-31-7
SMILES : N(c(cccc1)c1)(C=C(C=C2CC)CC)C2CCC
CHEM : Pyridine, 3,5-diethyl-1,2-dihydro-1-phenyl-2-propyl-
MOL FOR: C18 H25 N1
MOL WT : 255.41 - Key result
- Type:
- log Pow
- Partition coefficient:
- 6.58
- Temp.:
- 20 °C
- pH:
- 7
- Remarks on result:
- other: pH not noted
- Remarks:
- assume neutral pH
- Conclusions:
- The log Kow of the substance was estimated to be 6.58 by KOWWIN v1.68 of EPI-Suite v4.11.
Reference
EPI-Suite v4.11, 2012
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 6.58
SMILES : N(c(cccc1)c1)(C=C(C=C2CC)CC)C2CCC
CHEM : Pyridine, 3,5-diethyl-1,2-dihydro-1-phenyl-2-propyl-
MOL FOR: C18 H25 N1
MOL WT : 255.41
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 4 | -CH2- [aliphatic carbon] | 0.4911 | 1.9644
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 6.5781
Description of key information
> 6.5
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 6.5
- at the temperature of:
- 20 °C
Additional information
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