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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
water solubility
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 Programs Interface Suite™ for Microsoft® Windows, v 4.11: WATERNT Program (v1.01)
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:
other: calculated

Results and discussion

Water solubility
Key result
Water solubility:
662.84 mg/L
Temp.:
25 °C

Any other information on results incl. tables

WATERNT Program (v1.01) Results:

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

 

Water Sol (v1.01 est): 662.84 mg/L

 

SMILES : Brc1ccc(CC(#N))cc1

CHEM  : 4-bromophenylacetonitrile

MOL FOR: C8 H6 Br1 N1

MOL WT : 196.05

-------+-----+--------------------------------------------+----------+---------

TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE

-------+-----+--------------------------------------------+----------+---------

Frag | 1 | -CH2-  [aliphatic carbon]               |-0.5370  | -0.5370

Frag | 4 | Aromatic Carbon (C-H type)              |-0.3359  | -1.3435

Frag | 1 | -Br    [bromine, aromatic attach]       |-0.5661  | -0.5661

Frag | 1 | -CðN   [cyano, aliphatic attach]        | 0.8064  | 0.8064

Frag | 2 | Aromatic Carbon (C-substituent type)    |-0.5400  | -1.0799

Const |    | Equation Constant                        |         | 0.2492

-------+-----+--------------------------------------------+----------+---------

Log Water Sol (moles/L) at 25 dec C =  -2.4710

Water Solubility (mg/L) at 25 dec C =  662.84

Applicant's summary and conclusion

Executive summary:

A water solubility of 200.4 mg/L was estimated on base of WSKOW v. 1.42