By Scott Abernethy, Donald Mackay (auth.), Klaus L. E. Kaiser (eds.)
Over the previous few years, learn within the box of quantitative structure-activity relationships (QSAR) in chemistry, biology, pharmacology, toxicology, and environmental sciences has obvious powerful development. New journals and books have seemed in each one of those fields, in spite of the fact that, the mix of QSAR and environmental sciences continues to be in its infancy. After the good fortune of the Workshop on Quantitative Structure-Activity Relationships (QSAR) in Environmental Toxicology, held at McMaster college, Aug ust 16-18, 1983, with the complaints publ ished in 1984 [QSA R in Environmental Toxicology, Kaiser, okay. L. E. (Ed. ), D. Reidel Pub!. Co. , Dordrecht, 406 p. , ISBN 90-277 -1776-1], it was once time to carry one other workshop in 1986. certainly, the reaction through the clinical neighborhood used to be first-class with over 50 members from Canada, Germany, nice Britain, Hungary, India, Japan, The Netherlands, usa, and Yugoslavia. furthermore, either breadth and intensity of papers given have been considerably more suitable and the workshop discussions have been extreme and frank. unfortunately, the variety of individuals, variety of papers given and submitted for those court cases made it very unlikely to incorporate the workshop discussions of those papers. even though, a number of manuscripts have been revised at the foundation of those discussions and, for that reason, do mirror this very interactive workshop. This quantity provides nearly all of papers given on the 2d foreign Workshop on QSAR in Environmental Toxicology, held at McMaster college, June 9-13, 1986. lots of those papers comprise fundamental, new medical info, equations and effects so as to no longer seem elsewhere.
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Saarikoski and Viluksela (1982), for example, showed that the accumulation of phenols in fish was dependent to a certain degree on the dissociation constant (pK A ) as well, precisely on the difference between the pH of the test water and the pK A value of the phenol. To evaluate this in more detail, we measured bioconcentration factors for a series of phenols and tried to relate them to their physico-chemical properties. -- - wa t e r In dilution water i 6V I 6t I (25 0 [) -~6h chemical mix ~ water out carbon filter SCHEME 1: Flow through system to evaluate the uptake and clearance of chemicals in fish.
BCFs for the phenols increase with increasing lipophilicity within two series, one series for phenols, the other series for phenols bearing the structure element "2,4-dinitro-substitution". 2 flGUBE 3: 1 hre e IiPoph_ydliimensional p lo ciW ( lo g P) al 0n1 b io a c cum u la o n Ors d Ih e s substitu lr u c lurlie la c l e n l (SC tion" f ) ersuO e le m the stud s " 2 ,4 - dvin ied phen it r olS. f o r com pariSon, a c o m pi la lio o j lo g p jo r n li le r a W various re regres compou siOn equ allOnS n d s is giv 01 S C f s en in 1 A on SLE 4.
Furthermore, the physico-chemical properties of phenols are divergent, some are hydrophilic (like hydroquinone), some are lipophilic (like PCP), some are rather strong acids (like dinitro-substituted phenols) fully dissociated, some (like phenol) entirely undissociated in water. We did not use radioactive labelled compounds, as phenols are known to be readily metabolized (Nagel and Urich 1983; Kobayashi et al. 1977). Counting radioactivity does not discriminate metabolized from unmetabolized compounds, BCFs might thus be overestimated.
