Conlecs: A novel procedure for deriving the concentration limits of chemicals outside the criteria of human drinking water using existing criteria and species sensitivity distribution based on quantitative structure-activity relationship prediction

[Display omitted] •A new procedure for deriving the concentration limits of chemicals outside criteria.•Predicting the missing data in SSD by QSAR based on leave-one-out validation.•Calculating the HC5 and its 95% confidence intervals by optimal SSD model.•Deriving the concentration limit by reconstructing the SSD of new pesticide. Water quality criteria (WQC) for an increasing number of emerging chemicals need to be developed to protect human health and biological safety. Existing species sensitivity distribution (SSD) methods can only be used to help establish WQC for ecological protection, and cannot be extended to the protection of human beings from various hazards. In this study, a novel procedure called Conlecs is proposed to derive the concentration limits (ConLs) of pesticides outside the criteria for human drinking water (CHDW) using the existing criteria of pesticides and SSD integrated with the toxicity prediction achieved through robust QSAR models. Optimal SSD models of four pesticides (within the CHDW) and two pesticides (outside the CHDW) on 12 species were first constructed, and the existing ConLs of four pesticides within the CHDW were then utilized to select the most suitable species for the optimal proportions to avoid human hazards (PHH), allowing the ConLs of two pesticides outside the CHDW to be derived.