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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
key study
Study period:
2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: 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 datagaps.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other company data
Title:
Unnamed
Year:
2016
Report date:
2016

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
US EPA EPI Suite Estimation
GLP compliance:
no
Type of method:
other: US EPA EPI Suite Estimation

Test material

Constituent 1
Chemical structure
Reference substance name:
2-(diphenylphosphanyl)benzonitrile
Cas Number:
34825-99-5
Molecular formula:
C19H14NP
IUPAC Name:
2-(diphenylphosphanyl)benzonitrile
Test material form:
other: US EPA EPI Suite Estimation
Details on test material:
SMILES : C(#N)c2ccccc2P(c3ccccc3)c1ccccc1
MOL FOR: C19 H14 N1 P1
MOL WT : 287.30

Results and discussion

Water solubility
Water solubility:
>= 0.033 - < 1 mg/L
Temp.:
25 °C
Remarks on result:
other: The substance is insoluble in water.

Any other information on results incl. tables

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.9924

log Kow used: 4.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.033127 mg/L

Applicant's summary and conclusion

Conclusions:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
The substance 2-(diphenylphosphino)benzonitrile is estimated to have a low water solubility << 1 mg/L. which accords with producton and use experience.