This paper presents a high-performance computing (HPC) framework for Monte Carlo (MC) simulations in the ocean color (OC) application domain. The objective is to optimize a parallel MC radiative transfer code named MOX, developed by the authors to create a virtual marine environment for investigating the quality of OC data products derived from in situ measurements of in-water radiometric quantities. A consolidated set of solutions for performance modeling, prediction, and optimization is implemented to enhance the efficiency of MC OC simulations on HPC run-time infrastructures. HPC, machine learning, and adaptive computing techniques are applied taking into account a clear separation and systematic treatment of accuracy and precision requirements for large-scale MC OC simulations. The added value of the work is the integration of computational methods and tools for MC OC simulations in the form of an HPC-oriented problem-solving environment specifically tailored to investigate data acquisition and reduction methods for OC field measurements. Study results highlight the benefit of close collaboration between HPC and application domain researchers to improve the efficiency and flexibility of computer simulations in the marine optics application domain. (C) 2016 The Authors. Concurrency and Computation: Practice and Experience Published by John Wiley & Sons Ltd.