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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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
Remarks:
EPI-Suite (US EPA) is an approved QSAR tool for the prediction of the log pow
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan and Howard, 1995, Atom/fragment contribution method for estimating octanol-water partition coefficients; J. Pharm. Sci. 84, 83 -92
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.29
Remarks on result:
other: QSAR predicted value

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 1.29

 

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 1087.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.77E-033 (Modified Grain method)

VP (Pa, 25 deg C) : 2.35E-031 (Modified Grain method)

Subcooled liquid VP: 9.05E-030 mm Hg (25 deg C, Mod-Grain method)

: 1.21E-027 Pa (25 deg C, Mod-Grain method)

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
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
Remarks:
EPI-Suite (US EPA) is an approved QSAR tool for the prediction of the log pow
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
Meylan and Howard, 1995, Atom/fragment contribution method for estimating octanol-water partition coefficients; J. Pharm. Sci. 84, 83 -92
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.47
Remarks on result:
other: QSAR predicted value

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.47

 

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 1149.78 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.75E-030 (Modified Grain method)

VP (Pa, 25 deg C) : 1.17E-027 (Modified Grain method)

Subcooled liquid VP: 4.48E-026 mm Hg (25 deg C, Mod-Grain method)

: 5.98E-024 Pa (25 deg C, Mod-Grain method)

Description of key information

the submission substance is a reaction mass consisting of 2 constitutents. The constituents have the same basic chemical structure but differ in their functional groups influencing the solubilities and thus the partition coefficient.

Due to the very low solubility in water the partition coefficient could not be determined experimentally. Thus, the partition coefficients were estimated for both constituents respectively using the QSAR prediction tool EPI-Suite v4.11.

predicted results:

log pow HPP Additive D11 - constituent 1: 4.47

log pow HPP Additive D11 - constituent 2: 1.29

it is not possible to predict a value for the reaction mass.

Key value for chemical safety assessment

Additional information