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Physical & Chemical properties

Partition coefficient

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Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
other: Endpoint Expert Assessment
Adequacy of study:
key study
Study period:
March 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Software:
US EPA Estimation Program Interface (EPI) Suite version 4.11.

Identifiers:
Diammonium 1,1-methylenebis((phenylmethyl) naphthalene-2-sulphonate)
C35H26O6S2.(NH4)2
Mol weight of salt 642.79 gmol -1
(anion portion 606.71 gmol -1)

Benzyl methylene-bis-naphthalene-2-sulphonic acid ammonium salt
C28H21O3S.NH4
Mol weight of salt 455.58 gmol -1
(anion portion 437.54 gmol -1)

Isomers of Benzyl methylene-bis-naphthalene trisulphonic acid ammonium salt
C28H19O9S3.(NH4)3
Mol weight of salt 649.76 gmol -1
(anion portion 595.64 gmol -1)

Applicability domain:
The molecular weights of the substances were within the accepted molecular weight range (18.02–719.92 g mol -1) for reliable log P estimation although some constituents are toward the top end of this range.
Qualifier:
no guideline required
Principles of method if other than guideline:
- Principle of test: Screening procedure used to examin the partition co-efficient n-octanol/water in terms of the chemical functionality present within the substance with the support of computational prediction models.
- Short description of test conditions: Using the US EPA Estimation Program Interface (EPI) Suite version 4.11, the partition coefficients of the constituents of the substance were estimated. The molecular weights of the substances were within the accepted molecular weight range (18.02–719.92 g mol-1, average 199.98 g mol-1) for reliable log P estimation.
- Parameters analysed / observed: Potential of Aryl sulphonate condensate to partition to octanol.
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Remarks on result:
other: Quantitative result not determined as no test was performed
Conclusions:
According to the structural assessment and (Q)SAR modelling carried out on Aryl sulphonate condensate, the constituents are expected to display a range of log Kow values (3.34-6.31) depending on their structure. It is anticipated that they would be highly insoluble in water and would be more likely to partition into the n-octanol phase.
Executive summary:

Aryl sulphonate condensate has been assessed in terms of partition co-efficient n-octanol/water. The assessment is based on an examination of the chemical functionality present within the substance with the support of computational prediction models.

The organic portions of the constituents of Aryl sulphonate condensate, as far as they are known, are constructed from methylene-linked naphthyl groups, some of which are substituted with benzyl functionality and/or sulfonic acid groups. The individual aromatic moieties are essentially planar and hydrophobic; however, the fact that they are linked via methylene bridges does interrupt the planarity somewhat. The sulfonic acid groups are present in ionised form in the salts and are highly polar; however, there are relatively few of them per molecule and, given the molecular weights involved, their ability to confer water solubility on the constituents is anticipated to be limited.

According to the structural assessment and (Q)SAR modelling carried out on Aryl sulphonate condensate, the constituents are predicted to have high log Kow values (>3) ranging from 3.34-6.31, indicating that they are highly insoluble in water and would partition into the n-octanol phase.

Description of key information

According to the structural assessment and (Q)SAR modelling carried out on Aryl sulphonate condensate, the constituents are expected to display a range of log Kow values (3.34-6.31) depending on their structure. It is anticipated that they would be highly insoluble in water and would be more likely to partition into the n-octanol phase.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.31
at the temperature of:
25 °C

Additional information