403 (SED-1118-166307) Organizing and Managing Industry Consortia – Are you prepared?
Start time: 8:00 AM
Sedlak, R.¹, ¹ The Soap and Detergent Association, Washington, DC, USA
The success of major new chemical policy initiatives will depend significantly upon data from industry, from both producers of chemicals and the downstream users. While these initiatives may increase incentives for industry to work together in consortia to meet the needs of these programs, challenges must be faced when creating and managing industry consortia, including identifying potential participants, protection of data, sharing of costs for compiling and developing data, and substantiating management of chemicals by categories rather than individually. This presentation addresses these critical components of industry consortia management, drawing upon experiences from consortia participating in the voluntary U.S. HPV Challenge Program and the ICCA/OECD HPV program.

404 (FIS-1118-239421) Practicalities of building HPV Categories for real data sets.
Start time: 8:20 AM
Fisk, Peter¹, Girling, Andrew¹, Wildey, Rosalind¹, ¹ Peter Fisk Associates, Whitstable, Kent, UK
The use of a Category to allow data for HPV substances to be presented as a group rather than on a substance-by-substance basis has a number of advantages for all stakeholders. The OECD has issued extensive guidance on this principle and how it can work. This paper will briefly review the OECD approach. It will then illustrate the techniques involved using real examples of categories that have been developed under the ICCA HPV programme. Some important principles underlying the development of categories will be discussed including: 1 Assessing the justification for treatment as a Category. 2 When sub-Categories are needed. 3 How to deal with data gaps. 4 How to deal with data of varying reliability. 5 Understanding the chemistry. 6 Finding approaches that work for both environmental and human health end points. 7 Formats of presentation. 8 Making good use of the scientific literature. In addition specific technical aspects related to the development of categories will be covered including the need to a) understand behavioural properties of members of the substance group. These properties include speciation, acid-base behaviour and salt formation; b) consider biodegradability, and acute and chronic aquatic toxicity for the members of a substance category that includes essentially single chemical species and complex, multi-component, reaction products; c) validate QSARs that are used to obtain property data for substances within a category (rather than using off-the-shelf methods). Issues relevant to the treatment of categories, within an overall assessment of HPV properties, will be highlighted.

405 (KEN-1117-552158) Data Quality Assessment: A Critical – But Inadequately Applied – Component of HPV Chemical Regulation.
Start time: 8:40 AM
Kent, D¹, Heinze, J², ¹ Compliance Services International, Arlington, VA, USA² Council for LAB/LAS Environmental Research (CLER), Washington, DC, USA
The HPV Challenge, ICCA HPV Initiative, OECD SIDS, and other data collection programs (both voluntary and mandatory) all rely on the compilation of existing data. These data may come from high quality laboratory study reports or from older studies conducted before GLP standards and inadequately reported in journals or in conference presentations where the ability to assess data quality is limited. The reliability of existing data directly affects both the need to conduct additional testing and the values (toxicity, persistence, etc.) that will be used to make regulatory decisions. Therefore it is critical that data compilers and reviewers adequately assess the quality of the data for regulatory uses. This presentation will discuss some of the hidden reasons why data quality may be impacted, and how to determine what quality level can appropriately be assigned. The presentation will also introduce a strategy for adequately assessing data quality for the HPV program and other regulatory uses. The strategy recognizes the two main components of data quality: quality of the study conduct, and quality and completeness of the reporting and communication process. The use of original study reports rather than later review articles is stressed, as is the proper use of a data quality classification criteria standard. Finally, guidance will be presented on how to prepare a proper robust summary so that a user can fully understand what was tested, how it was tested, and how to interpret the results.

406 (LIN-1117-829225) Uncertainty and variability in publicly available log Kow data: sources and consequences.
Start time: 9:00 AM
Satterstrom, F¹, Ames, M¹, Crouch, E¹, Linkov, I¹, ¹ Cambridge Environmental Inc., Cambridge, MA 02141, USA
Ecological and human health risk assessment at chemically contaminated sites requires a variety of physical and chemical properties for each compound of concern, including chemical transport, fate, and toxicity data. Small parameter differences may significantly alter estimated ecological or human health risks and also the extent and cost of recommended remediation efforts. The octanol-water partition coefficient (Kow) for hydrophobic organic compounds is a particularly important property because it is often used to estimate partitioning and bioaccumulation parameters. Unfortunately, publicly available databases of basic environmental physical-chemical properties contain considerable variability among tabulated Kow values for many compounds. We take the range of Kow values for polychlorinated biphenyls (PCBs) available from or recommended by the U.S. EPA during the spring of 2004 and estimates relative contribution of major factors to their uncertainty and variability. We found that the variation among measured Kow values due to such effects as variable congener distributions within a specific Aroclor, varying amounts of octanol and water used in the measurement, and temperature dependance are relatively insignificant (less than one log unit). The bulk of the variability among reported measurements is likely due to data quality issues (specific examples were uncovered in publicly available databases). We also assessed the implications of using various values of Kow to calculate health-protective sediment quality objectives (SQOs) in a case study using a simplified food chain model. For the site and Kow values considered in this study, the SQOs differ by as much as a factor of five, and this range of SQOs is estimated to correspond to a difference in remediation costs of $48 million. These results underscore the need for review of the quality and consistency of currently available chemical property data.

(58068) COFFEE BREAK.
Start time: 9:20 AM

407 (BOE-1117-833031) New information from EPI Suite (EPIWIN) for chemical prioritization and assessment.
Start time: 10:00 AM
Boethling, R¹, Howard, P², Meylan, W², ¹ US Environmental Protection Agency, Washington, DC, USA² Syracuse Research Corporation, Syracuse, NY, USA
In the last few years several new chemical policy initiatives with global impact have gained prominence. Among these are REACH in the European Union, categorization of the Domestic Substances List (DSL) in Canada; and High Production Volume (HPV) chemical programs in the OECD, including the voluntary HPV Challenge program in the US. In programs such as HPV Challenge, chemical information requirements are spelled out in considerable detail, but for many endpoints data from estimation methods (structure-property or reactivity relationships) are acceptable in lieu of testing. This has led to widespread use of estimation programs for properties such as n-octanol/water partition coefficient (KOW) and multimedia mass distribution, as well as transformation half-lives for atmospheric oxidation and hydrolysis. The US EPA freeware Estimation Programs Interface (EPI) Suite (formerly EPIWIN) now supplies a major proportion of the data that industry sponsors submit for these endpoints. To enhance EPI utility, Syracuse Research Corp. (SRC) and EPA have added a variety of new features that will be described in this presentation. These include a name-lookup function and the ability to estimate biodegradation half-life for sewage treatment plant (STP) modeling (2004 enhancements); and for 2005, calculation of several new properties including subcooled liquid vapor pressure, octanol/air partition coefficient, fraction of chemical sorbed to atmospheric particulates, bioaccumulation in aquatic food webs, and potential for anaerobic biodegradation in sludge digesters. Although not required under Challenge, data for these properties could be used to further inform risk screening in general. The linkage between the properties and the new EPA High Production Volume Information System (HPVIS) is also discussed.

408 (PAT-1117-034638) Data, Databases and QSARs within the European Union.
Start time: 10:20 AM
PATLEWICZ, G¹, NETZEVA, T¹, GALLEGOS, A¹, PAVAN, M¹, WORTH, A¹, ¹ European Chemicals Bureau, JRC, ISPRA, VARESE
In the context of current chemicals legislation within the European Union, the regulatory use of structure-activity relationships (SARs) and quantitative structure-activity relationships (QSARs), collectively referred to as (Q)SARs, has been limited. However, a legislative proposal for a new system for managing the risks of industrial chemicals is being debated at a political level. The new system, called REACH (Registration, Evaluation, and Authorisation of Chemicals), calls for equivalent information requirements to be applied to New and Existing Chemicals. Furthermore, for reasons of practicality, cost-effectiveness and animal welfare, it is envisaged that (Q)SARs and related approaches will play an important role in the assessment of approximately 30,000 existing chemicals for which further information is likely to be required under the REACH system. The European Commission′s Joint Research Centre (JRC) has a well-established role in providing independent scientific and technical advice to European policy makers. Within the JRC, policy support for the chemicals legislation is provided by the European Chemicals Bureau (ECB), which is also carrying out the scientific and technical work required for the eventual implementation of REACH. The ECB is also the focal point for the development, validation and implementation of (Q)SARs within the EU and in collaboration with OECD Member Countries. This presentation will describe the contribution of the ECB to the development and implementation of (Q)SARs, in terms of the models themselves, the depth of data underpinning them and a framework by which they can be effectively distributed for regulatory use.

409 (KOM-1118-046543) Study on (Quantitative) structure-activity relationships of acute ecotoxicity based pattern recognition methods using fragment.
Start time: 10:40 AM
Komatsu, Eiji¹, Shiraishi, Hiroaki ¹, Yoshioka, Yoshitada², ¹ National Institute for Environmental Studies, Japan, Tsukuba, Ibaraki, Japan² Oita University, Oita, Japan
The quantitative structure-activity relationship (QSAR) has become a powerful alternative theoretical tool for the prediction of chemical toxicity based on molecular descriptor. Thus, the application of QSAR is expected assisting for data gap filling in the assessment of chemicals under law concerning the evaluation of chemical substances. However, the inventory of actual evaluated substances has a long list and a large diversity of chemical structure, then, it is difficult to predict the physico-chemical property and toxicity of such chemicals with using the QSAR. This study deals with classification for acute toxicity prediction based on the fragment and descriptors related with mode of action. We built several QSAR models and investigated to define the domain identification of QSAR modeling in considering for functional cluster, modes of toxic action and relationship between descriptor variables and toxicity. This technical approach was applied for the acute fish toxicity by using a data set of more than 600 chemicals which was investigated or selected from literature. The result showed established QSAR model on some classified categories was described relationship between the toxicity and the logarithm of the octanol-water partition coefficient (log P). However, the prediction of the toxicity of categories which have a lot of reactive chemicals was found to require a multiple regression model using of additional descriptors or non-linear models e.g. an artificial neural networks model. As for validation result of the approach proposed by this study, the comparison evaluation is executed with existing QSAR models of aquatic toxicity.

410 (SUT-1118-077763) Data management for categorization of existing substances based on health risk under CEPA.
Start time: 11:00 AM
Meek, M.¹, Cayer, J-F.¹, Sutcliffe, R. ¹, ¹ Existing Substances Division, Health Canada, Ottawa, Ontario, Canada
The Canadian Environmental Protection Act (CEPA) requires that the Ministers of Health and the Environment complete categorization (prioritize) of the approximately 23,000 substances on the Domestic Substances List (DSL) by September 2006 for subsequent screening and/or full risk assessment. Health Canada is to identify those substances that pose the greatest potential for exposure to the general population, and those that are inherently toxic to humans for a subset identified as persistent and/or bioaccumulative by Environment Canada. A multi-tiered approach including novel simple and complex tools is applied to efficiently identify those substances of highest priority for further assessment based on relative risk to human health in Canada. Application of the tools for large numbers of substances has required collection and record-keeping for significant amounts of information in order to transparently delineate the basis for decision-making. It has also led to development of robust search strategies for both use and hazard profiling in order to maximize identification of relevant data often from obscure sources for the significant numbers of compounds being considered. Experience on the program in data accessibility, management and the availability of output of categorization will be described.

411 (HEI-1117-810816) Lessons Learned from High Production Volume (HPV) Assessments of the Linear Alkylbenzene Sulfonate (LAS) Product Chain.
Start time: 11:20 AM
Heinze, John¹, Kent, David², ¹ Council for LAB/LAS Environmental Research (CLER), Washington, D.C., USA² Compliance Services International, Arlington, VA, USA
The international surfactants and detergents industry has focused increased effort in recent years on providing scientific information to regulatory authorities and the public on the human and environmental safety of its products. For LAS, a widely used surfactant in laundry detergents and cleaning products worldwide, the entire product chain including intermediates, co-products and LAS have been voluntarily sponsored in data intensive assessment programs. The presentation will focus on the practical lessons learned from these activities, focusing on: 1) The Organization for Economic Cooperation and Development Screening Information Data Set (SIDS) program - linear alkylbenzene (LAB) ′low priority for further work,′ 1995 (pre US HPV program); LAB alkylate bottoms (assessment plan in review), and LAS ′low priority for further work,′ 2005; and 2) The US Environmental Protection Agency HPV assessment program (LAB sulfonic acids, submission completed, 2004. The presentation will provide practical guidance based on successful examples on 1) how to organize and manage industry consortia, including importance of the initiating organization, goals and strategy, membership, data protection, cost sharing and timelines for completion, and 2) substantiation of chemical categories including knowledge of process chemistry, data quality requirements for robust summaries, gap filling, use and exposure information, and assessment conclusions.