LINEAR ALKYLBENZENE SULFONATE (LAS) - UNEP Chemicals

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OECD SIDS LINEAR ALKYLBENZENE SULFONATE (LAS) which are well predicted on the basis of their calculated log P values by QSAR equations resembling those associated with the polar narcosis mechanism. Reference: 1) Roberts, D.W. 1991. QSAR issues in aquatic toxicity of surfactants. The Science of the Total Environment 10/110:557-568. 2) Roberts, D.W. 1989. Aquatic toxicity of linear alkyl benzene sulphonates (LAS) – A QSAR Approach. Communicaciones presentadas a las Jornada del Comite Espanol de la Detergencia 20:35-43. Also in J.E. Turner, M.W. England, T.W. Schulz and N. J. Kwaak (Eds) QSAR 88. Proc. Third Int. Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology 22-26 May 1988, Knoxville, TN, pp. 91-98. Available from NTIS. 3) Könemann, H. 1981. Quantitative structure-activity relationships in fish toxicity studies: Part I. Relationships for 50 industrial pollutants. Toxicology 19:209-221. 4) Leo, A.J. and Hansch, C. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology, New York. Reliability: 2 Valid with restrictions. Well documented QSAR analysis. 2.6 WATER SOLUBILITY A. Solubility (a) Value: CMC = 0.1 g/L (C12 LAS) Description: Miscible in water Method: Surface tension of aqueous solutions of NaLAS was measured by an automated Lauda TE IC by the duNouy ring method. All solutions were prepared with water passed through a Nanopure water filter system and with sufficient salt to equalize the ionic strength. Solubility of commercial NaLAS was determined by slowly lowering the temperature in a Fisher Isotemp incubator over several days and recording the temperature at which the solutions first turned cloudy (cloud point). Clear points were determined by raising the temperature slowly over several days and recording when the solution cleared. The solubility of the C12 narrow-distribution phenyl isomers was determined by heating a saturated solution to 70°C for 0.5-3 h and then cooling to 5°C. After equilibrating to room temperature overnight, the cloudy mixture was centrifuged, and the clear supernatant drawn off, weighed, and dehydrated to determine percentage solids. The percentage dissolved was then calculated from the weight loss to the supernatant. GLP: Yes [ ] No [ ] ? [?] Test Substance: C12 LAS and commercial C11-13 LAS (sodium salts) Remarks: Surface activity increased with increasing average alkyl chain length. Some decrease in surface tension was observed with increasing phenyl isomer number, but the range of phenyl isomer distribution of commercial products is not large enough to significantly alter the surface tension vs. log concentration plot. Increasing the average alkyl chain length of LAS decreases solubility (i.e., increases cloud point). The following table shows the critical micelle concentration (CMC) for various chain lengths LAS tested. Chain length, isomer composition, dialkyltetralin sulfonate content CMC (g/L) C11 high 2-phenyl, low dialkyltetralinsulfonate 0.120 C11 high 2-phenyl, high dialkyltetralinsulfonate 0.120 UNEP PUBLICATIONS 126
OECD SIDS LINEAR ALKYLBENZENE SULFONATE (LAS) C11 low 2-phenyl, low dialkyltetralinsulfonate 0.120 C12 low 2-phenyl, low dialkyltetralinsulfonate 0.105 C13 low 2-phenyl, low dialkyltetralinsulfonate 0.038 Reference: Smith, D.L. 1997. Impact of composition on the performance of sodium linear alkylbenzenesulfonate (NaLAS). JAOCS 74:837-845. Reliability: 2 Valid with restrictions (b) Value: >250 g/L Description: Miscible in water GLP: Yes [ ] No [ ] ? [?] Test Substance: Various LASs made from four commercial LABs, average alkyl chain length = 11.6 Remarks: The study shows that 25% solutions (250 g/L) of various LASs have cloud clear points (i.e., form clear solutions at rising temperatures) at temperatures of 2-21 o C, depending on LAS composition. Cloud and clear points decrease dramatically with increasing 2-phenyl isomer composition. The results demonstrate that 25% solutions of LAS are soluble at room temperature. Reference: Cohen, L., Vergara, R., Moreno, A. and Berna, J.L. 1995. Influence of 2phenyl alkane and telralin content on solubility and viscosity of linear alkylbenzene sulfonate. JAOCS 72:115-122. Reliability: 2 Valid with restrictions (c) Value: ca. 250 g/L Temperature: 20 o C Description: Miscible in water GLP: Yes [ ] No [X] ? [ ] Test Substance: Marlon A 390 (CAS #68411-30-3) C10-13 LAS, average alkyl chain length = 11.6 Remarks: Miscible with water at 20 o C. Depending on the concentration, clear solutions (up to ~25% w/w) or inhomogeneous, viscous pastes were obtained. Sources cited are two reports by Huels AG dated 1988 and 1993. Reference: Cited in IUCLID Data Sheet for CAS #68411-30-3. Reliability: 4 Not assignable. Original report not available for review. B. pH Value, pKa Value (a) pH Value: 10.0 ± 1.0 (1% solution) GLP: Yes [ ] No [ ] ? [X] Remarks: C10-14 monoalkylbenzene sulfonic acid, sodium salt (CAS #85117-50-6); mean molecular weight = 348, average alkyl chain length = C12.0 Reference: Huntsman 2002. Report on the melting point analysis for NANSA HS 85/S. Attached technical bulletin dated 04-01-1994. Cover memo from A. Ashworth to K.B. Sellstrom dated April 12, 2002. Reliability: 4 Not assignable. Original report not available for review. (b) pKa Value:
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LINEAR ALKYLBENZENE SULFONATE (LAS) - UNEP Chemicals

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