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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes
Type of method:
flask method
Specific details on test material used for the study:
Content of test substance: 73.3%
Water solubility:
489 g/L
Temp.:
20 °C
pH:
13.3
Details on results:
Test temperature: 20 °C

pH value:
flask 1: 13.2
flask 2: 13.3
flask 3: 13.3

concentration:
flask 1: 487 g/L
flask 2: 491 g/L
flask 3: 488 g/L
mean value: 489 g/L

The high water solubility of the test substance causes a high viscosity of the test mixtures. For this reason only an excess of 3.5 of the solubility concentration could be prepared.

Result of the preliminary test: 478 g/L

Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
supporting study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
GLP compliance:
yes (incl. QA statement)
Remarks:
Ministerium für Umwelt, Raumordnung und Landwirtschaft des Landes Nordrhein-Westfalen, Düsseldorf, Germany
Type of method:
flask method
Specific details on test material used for the study:
Content of test substance 4-chloro-3-methylphenol: 99.9 %

Sodium p-chloro-m-cresolate dissociates in water to form 4-chloro-3-methylphenol and NaOH. The ratio of p-chloro-m-cresolate and 4-chloro-3-methylphenol in water only depends on the pH value. Due to the measured dissociation constant pKa(4-chloro-3-methylphenol) = 9.4, in environmental relevant pH ranges (pH 5 - 9) only the uncharged form, 4-chloro-3-methylphenol, occurs.
Therefore the determination of water solubility in environmental relevant pH ranges was performed with 4-chloro-3-methylphenol.
Water solubility:
3.6 g/L
Conc. based on:
other: 4-chloro-3-methylphenol
Temp.:
20 °C
pH:
6.5
Water solubility:
3.3 g/L
Conc. based on:
other: 4-chloro-3-methylphenol
Temp.:
20 °C
pH:
5
Remarks on result:
other: buffer pH 5
Water solubility:
3.4 g/L
Conc. based on:
other: 4-chloro-3-methylphenol
Temp.:
20 °C
pH:
7
Remarks on result:
other: buffer pH 7
Water solubility:
4.1 g/L
Conc. based on:
other: 4-chloro-3-methylphenol
Temp.:
20 °C
pH:
8.8
Remarks on result:
other: buffer pH 9

Concentration 4-chloro-3-methylphenol

 pH

flask 1

 pH

flask 2

 pH

flask 3

concentration [g/L]

flask 1

concentration [g/L]

flask 2

concentration [g/L]

flask 3

 mean value

[g/L]

 Preliminary test

[g/L]

 water 10 °C  6.4  6.5  6.4  2.71  2.71  2.69  2.7  2.7
 water 20 °C  6.5  6.5  6.5  3.62  3.60  3.61  3.6  3.6
 water 30 °C  6.8  6.7  6.7  4.77  4.87  4.90  4.8  4.6
 buffer pH5 10 °C  5.1  5.1  5.1  2.51  2.49  2.50  2.5  2.6
 buffer pH5 20 °C  5.0  5.0  5.0  3.37  3.34  3.34  3.3  3.3
 buffer pH5 30 °C  5.1  5.1  5.1  4.46  4.56  4.57  4.5  4.3
 buffer pH7 10 °C  7.0  7.0  7.1  2.61  2.60  2.58  2.6  2.6
 buffer pH7 20 °C  7.0  7.0  7.0  3.44  3.42  3.40  3.4  3.4
 buffer pH7 30 °C  7.1  7.1  7.1  4.58  4.68  4.66  4.6  4.4
 buffer pH9 10 °C  8.9  8.9  8.9  3.08  3.13  3.13  3.1  3.2
 buffer pH9 20 °C   8.8  8.8  8.8  4.14  4.14  4.12  4.1  4.0
 buffer pH9 30 °C   8.8  8.8  8.8  5.39  5.50  5.50  5.5  5.1
Conclusions:
In environmental relevant pH ranges (pH 5 - 9) only the nonionic form of p-chloro-m-cresolate, 4-chloro-3-methylphenol, exists. The water solubility of 4-chloro-3-methylphenol is 3.3 g/L (pH 5, 20 °C), 3.4 g/L (pH 7, 20 °C) and 4.1 g/L (pH 9, 20 °C).
Executive summary:

Sodium p-chloro-m-cresolate dissociates in water to form 4-chloro-3-methylphenol and NaOH. The ratio of p-chloro-m-cresolate and 4-chloro-3-methylphenol in water only depends on the pH value. Due to the measured dissociation constant pKa(4-chloro-3-methylphenol) = 9.4, in environmental relevant pH ranges (pH 5 - 9) only the uncharged form, 4-chloro-3-methylphenol, occurs.

Therefore the determination of water solubility in environmental relevant pH ranges was performed with 4-chloro-3-methylphenol.

The water solubility of 4-chloro-3-methylphenol was determined by flask method according EU Method A.6 to be 3.3 g/L (pH 5, 20 °C), 3.4 g/L (pH 7, 20 °C) and 4.1 g/L (pH 9, 20 °C).

Description of key information

489 g/L at pH 13.3 and 20 °C (EU Method A.6, flask method)

Additionally for the environmental relevant pH range (pH 5 - 9) a test was performed with 4-chloro-3-methylphenol:

3.3 g/L (pH 5, 20 °C), 3.4 g/L (pH 7, 20 °C) and 4.1 g/L (pH 9, 20 °C) 4-chloro-3-methylphenol (EU Method A.6, flask method).

Key value for chemical safety assessment

Water solubility:
489 g/L
at the temperature of:
20 °C

Additional information

Sodium p-chloro-m-cresolate dissociates in water to form 4-chloro-3-methylphenol and NaOH. The ratio of p-chloro-m-cresolate and 4-chloro-3-methylphenol in water only depends on the pH value. Due to the measured dissociation constant pKa(4-chloro-3-methylphenol) = 9.4, in environmental relevant pH ranges (pH 5 - 9) only the uncharged form, 4-chloro-3-methylphenol, occurs.

Therefore additionally the determination of water solubility in environmental relevant pH ranges was performed with 4-chloro-3-methylphenol.