Ecotoxicological QSARs of Personal Care Products and Biocides

  • Kabiruddin Khan
  • Hans Sanderson
  • Kunal RoyEmail author
Part of the Methods in Pharmacology and Toxicology book series (MIPT)


The personal care products (PCPs) constitute various nonmedical products intended only for the application on the body surface and are not used to treat internal body problems like infections, etc. With a continuous change in culture and lifestyle in the society, the consumption of PCPs has increased several fold. In contrast, biocides are any chemical substances administered individually or in mixture with the intention of “destroying, deterring, rendering harmless, preventing the action of, or otherwise exerting a controlling effect on, any harmful organism by any means other than mere physical or mechanical action.” The exponential rises in domestic application of PCPs and biocides have rendered them to be potential causes of environmental pollution. Their continuous detection in river bodies mainly due to improper treatment and uncontrolled release via sewage treatment plants has proven to be a leading cause of harm to ecological species. Some of them have been proved to have potential to become contaminants of emerging concern (CEC). Insufficient ecotoxicological data of PCPs for their environmental behavior and ecotoxicity have rendered Scientific Committee on Consumer Safety (SCCS) administered by the Directorate-General for Health and Consumer Protection of the European Commission to release guidelines pertaining to safer use and risk associated with it. On the other hand, Biocidal Products Regulation (BPR) EU 528/2012 was enacted to improve functioning of the biocide market and to ensure a high level of protection of human and animal health and the environment. In silico tools such as quantitative structure-activity relationship (QSAR) and read-across can be employed using existing information to rapidly identify the potentially most toxic and hazardous toxic PCPs/biocides and prioritize the most environmentally hazardous ones. QSAR is widely used to obtain predictions of known/untested or not yet synthesized chemicals in order to prioritize them as various toxic classes of potential hazard causing ingredients. The present chapter enlists the information related to impact and occurrence of PCPs/biocides along with their persistence, environmental fate, risk assessment, and risk management. Additionally, a special emphasis is given on in silico tools such as QSAR which can be employed in prediction of environmental fate of personal care products and biocides mainly related to the ecotoxicity to aquatic species. Finally, a detailed report is prepared on endpoints, ecotoxicity databases, and expert systems frequently used for ecotoxicity predictions of personal care products and biocides with the aim to justify the development and implementation of in silico tools in early risk assessment and reduction of animal experimentation.

Key words

Biocides Ecotoxicity CEC In silico PCPs QSAR Risk assessment Risk management Waste management 



KK thanks Indian Council of Medical Research, New Delhi for financial support in the form of a senior research fellowship.


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Authors and Affiliations

  1. 1.Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical TechnologyJadavpur UniversityKolkataIndia
  2. 2.Department of Environmental Science, Section for Toxicology and ChemistryAarhus UniversityRoskildeDenmark

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