Registration Dossier
Registration Dossier
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EC number: 240-602-2 | CAS number: 16532-79-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
Data source
Reference
- Reference Type:
- other: QSAR-tool
- Title:
- Estimation Program Interface EPI Suite (TM) v4.11: KOWWIN v. 1.68 for estimation of log Kow
- Author:
- United States Environmental Protection Agency, Washington, DC, USA.
- Bibliographic source:
- http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Materials and methods
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.45
Any other information on results incl. tables
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 2.45
SMILES : Brc1ccc(CC(#N))cc1
CHEM : 4-bromophenylacetonitrile
MOL FOR: C8 H6 Br1 N1
MOL WT : 196.05
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -Br [bromine, aromatic attach] | 0.8900 | 0.8900
Frag | 1 | -C#N [cyano, aliphatic attach] |-0.9218 | -0.9218
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.4523
Applicant's summary and conclusion
- Executive summary:
A log Kow of 2,45 was estimeted.
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